Molecule SMILES: CN=C1CC(O1)C(N)=O
Rotational constants A, B, C (GHz): 4.12028, 0.95282, 0.84076
Dipole moment mu (Debye): 2.3017
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1366.2197
Zero-point vibrational energy (Hartree): 0.135
Internal energy at 0 K (Hartree): -455.175011
Internal energy at 298.15 K (Hartree): -455.165649
Enthalpy at 298.15 K (Hartree): -455.164705
Free energy at 298.15 K (Hartree): -455.210273
Heat capacity at 298.15 K (cal/mol K): 32.954
Atomization energy at 0 K (kcal/mol): -1657.933371283
Atomization energy at 298.15 K (kcal/mol): -1667.167166218
Atomization enthalpy at 298.15 K (kcal/mol): -1676.6500822261
Atomization free energy at 298.15 K (kcal/mol): -1543.304419726