Molecule SMILES: C[NH2+]CC(CO)=N[O-]
Rotational constants A, B, C (GHz): 3.19106, 1.35948, 1.19346
Dipole moment mu (Debye): 8.7692
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.146
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.1562
Electronic spatial extent r2 (Bohr^2): 1081.7132
Zero-point vibrational energy (Hartree): 0.153041
Internal energy at 0 K (Hartree): -418.138616
Internal energy at 298.15 K (Hartree): -418.129558
Enthalpy at 298.15 K (Hartree): -418.128614
Free energy at 298.15 K (Hartree): -418.172491
Heat capacity at 298.15 K (cal/mol K): 32.25
Atomization energy at 0 K (kcal/mol): -1538.6006122621
Atomization energy at 298.15 K (kcal/mol): -1548.913095168
Atomization enthalpy at 298.15 K (kcal/mol): -1558.9896346901
Atomization free energy at 298.15 K (kcal/mol): -1418.857462355