Molecule SMILES: OC1C2CC1N2C=O
Rotational constants A, B, C (GHz): 6.32578, 1.32948, 1.31957
Dipole moment mu (Debye): 3.4445
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 930.7434
Zero-point vibrational energy (Hartree): 0.118732
Internal energy at 0 K (Hartree): -399.739085
Internal energy at 298.15 K (Hartree): -399.732084
Enthalpy at 298.15 K (Hartree): -399.73114
Free energy at 298.15 K (Hartree): -399.7703
Heat capacity at 298.15 K (cal/mol K): 26.308
Atomization energy at 0 K (kcal/mol): -1437.180725155
Atomization energy at 298.15 K (kcal/mol): -1446.118963351
Atomization enthalpy at 298.15 K (kcal/mol): -1454.416514858
Atomization free energy at 298.15 K (kcal/mol): -1336.1329508851