Molecule SMILES: OC1CC1C1NC1C=O
Rotational constants A, B, C (GHz): 3.43462, 0.91295, 0.78801
Dipole moment mu (Debye): 3.5229
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1429.1409
Zero-point vibrational energy (Hartree): 0.146172
Internal energy at 0 K (Hartree): -439.040697
Internal energy at 298.15 K (Hartree): -439.031677
Enthalpy at 298.15 K (Hartree): -439.030733
Free energy at 298.15 K (Hartree): -439.075523
Heat capacity at 298.15 K (cal/mol K): 32.991
Atomization energy at 0 K (kcal/mol): -1722.2542988011
Atomization energy at 298.15 K (kcal/mol): -1732.5918820671
Atomization enthalpy at 298.15 K (kcal/mol): -1742.66779408
Atomization free energy at 298.15 K (kcal/mol): -1600.9743793531