Molecule SMILES: CC1=NCC(O1)C=O
Rotational constants A, B, C (GHz): 3.62733, 1.74085, 1.39428
Dipole moment mu (Debye): 2.2307
Isotropic polarizability alpha (Bohr^3): 62.85
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 906.55
Zero-point vibrational energy (Hartree): 0.118044
Internal energy at 0 K (Hartree): -399.828991
Internal energy at 298.15 K (Hartree): -399.821299
Enthalpy at 298.15 K (Hartree): -399.820355
Free energy at 298.15 K (Hartree): -399.86168
Heat capacity at 298.15 K (cal/mol K): 26.827
Atomization energy at 0 K (kcal/mol): -1493.597549309
Atomization energy at 298.15 K (kcal/mol): -1502.102178786
Atomization enthalpy at 298.15 K (kcal/mol): -1510.399730293
Atomization free energy at 298.15 K (kcal/mol): -1393.474723305