Molecule SMILES: O=CC12CC1CC21CO1
Rotational constants A, B, C (GHz): 2.72033, 1.49785, 1.15643
Dipole moment mu (Debye): 3.2521
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1074.5883
Zero-point vibrational energy (Hartree): 0.134705
Internal energy at 0 K (Hartree): -421.784067
Internal energy at 298.15 K (Hartree): -421.776126
Enthalpy at 298.15 K (Hartree): -421.775182
Free energy at 298.15 K (Hartree): -421.816631
Heat capacity at 298.15 K (cal/mol K): 30.073
Atomization energy at 0 K (kcal/mol): -1710.1634553891
Atomization energy at 298.15 K (kcal/mol): -1720.290195631
Atomization enthalpy at 298.15 K (kcal/mol): -1729.773111639
Atomization free energy at 298.15 K (kcal/mol): -1594.457698388