Molecule SMILES: O=CC1CC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.59306, 1.3391, 0.99931
Dipole moment mu (Debye): 0.7133
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1175.3723
Zero-point vibrational energy (Hartree): 0.133786
Internal energy at 0 K (Hartree): -421.830892
Internal energy at 298.15 K (Hartree): -421.822272
Enthalpy at 298.15 K (Hartree): -421.821328
Free energy at 298.15 K (Hartree): -421.865139
Heat capacity at 298.15 K (cal/mol K): 31.247
Atomization energy at 0 K (kcal/mol): -1739.5465643141
Atomization energy at 298.15 K (kcal/mol): -1749.247225945
Atomization enthalpy at 298.15 K (kcal/mol): -1758.730141953
Atomization free energy at 298.15 K (kcal/mol): -1624.8969049601