Molecule SMILES: C1C(=NO)CN1C=O
Rotational constants A, B, C (GHz): 8.3081, 1.02394, 0.92632
Dipole moment mu (Debye): 3.6192
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1156.6126
Zero-point vibrational energy (Hartree): 0.106128
Internal energy at 0 K (Hartree): -415.814778
Internal energy at 298.15 K (Hartree): -415.806955
Enthalpy at 298.15 K (Hartree): -415.806011
Free energy at 298.15 K (Hartree): -415.847817
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1336.074592548
Atomization energy at 298.15 K (kcal/mol): -1343.607838093
Atomization enthalpy at 298.15 K (kcal/mol): -1351.312393595
Atomization free energy at 298.15 K (kcal/mol): -1242.548768661