Molecule SMILES: CC(NC=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 3.80205, 1.20327, 1.00899
Dipole moment mu (Debye): 7.1748
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1149.9019
Zero-point vibrational energy (Hartree): 0.129601
Internal energy at 0 K (Hartree): -417.106026
Internal energy at 298.15 K (Hartree): -417.097163
Enthalpy at 298.15 K (Hartree): -417.096219
Free energy at 298.15 K (Hartree): -417.139976
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1518.492713866
Atomization energy at 298.15 K (kcal/mol): -1527.1504555391
Atomization enthalpy at 298.15 K (kcal/mol): -1536.041003051
Atomization free energy at 298.15 K (kcal/mol): -1412.167588906