Molecule SMILES: COC(=O)C1CC=CC1
Rotational constants A, B, C (GHz): 4.16969, 0.97571, 0.87393
Dipole moment mu (Debye): 1.5985
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1366.7917
Zero-point vibrational energy (Hartree): 0.159434
Internal energy at 0 K (Hartree): -423.073967
Internal energy at 298.15 K (Hartree): -423.064931
Enthalpy at 298.15 K (Hartree): -423.063987
Free energy at 298.15 K (Hartree): -423.109489
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1891.735694575
Atomization energy at 298.15 K (kcal/mol): -1902.95241795
Atomization enthalpy at 298.15 K (kcal/mol): -1913.621325968
Atomization free energy at 298.15 K (kcal/mol): -1764.515147424