Molecule SMILES: COC(=O)N1C2CC1C2
Rotational constants A, B, C (GHz): 4.08132, 1.14154, 1.04774
Dipole moment mu (Debye): 2.5157
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1198.8586
Zero-point vibrational energy (Hartree): 0.147716
Internal energy at 0 K (Hartree): -439.048558
Internal energy at 298.15 K (Hartree): -439.04027
Enthalpy at 298.15 K (Hartree): -439.039326
Free energy at 298.15 K (Hartree): -439.082075
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1727.18714705
Atomization energy at 298.15 K (kcal/mol): -1737.984066904
Atomization enthalpy at 298.15 K (kcal/mol): -1748.059978917
Atomization free energy at 298.15 K (kcal/mol): -1605.085818321