Molecule SMILES: CC(=O)C(=N[O-])C(N)=[NH2+]
Rotational constants A, B, C (GHz): 2.21094, 1.59435, 0.93161
Dipole moment mu (Debye): 4.8695
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1454
Electronic spatial extent r2 (Bohr^2): 1191.6699
Zero-point vibrational energy (Hartree): 0.121493
Internal energy at 0 K (Hartree): -471.207413
Internal energy at 298.15 K (Hartree): -471.198145
Enthalpy at 298.15 K (Hartree): -471.197201
Free energy at 298.15 K (Hartree): -471.241499
Heat capacity at 298.15 K (cal/mol K): 33.89
Atomization energy at 0 K (kcal/mol): -1529.661746557
Atomization energy at 298.15 K (kcal/mol): -1538.0653470851
Atomization enthalpy at 298.15 K (kcal/mol): -1546.9552670881
Atomization free energy at 298.15 K (kcal/mol): -1420.672218383