Molecule SMILES: O=CC1CC11COCO1
Rotational constants A, B, C (GHz): 3.28232, 1.078, 1.00082
Dipole moment mu (Debye): 2.2529
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1217.5577
Zero-point vibrational energy (Hartree): 0.135093
Internal energy at 0 K (Hartree): -458.949513
Internal energy at 298.15 K (Hartree): -458.941294
Enthalpy at 298.15 K (Hartree): -458.94035
Free energy at 298.15 K (Hartree): -458.983522
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -1677.3064566401
Atomization energy at 298.15 K (kcal/mol): -1687.2581218711
Atomization enthalpy at 298.15 K (kcal/mol): -1696.7410378791
Atomization free energy at 298.15 K (kcal/mol): -1562.2514264721