Molecule SMILES: CC12CC3C1C3(O2)C=O
Rotational constants A, B, C (GHz): 4.03333, 1.26889, 1.14125
Dipole moment mu (Debye): 3.1177
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1094.8924
Zero-point vibrational energy (Hartree): 0.133933
Internal energy at 0 K (Hartree): -421.778149
Internal energy at 298.15 K (Hartree): -421.770208
Enthalpy at 298.15 K (Hartree): -421.769264
Free energy at 298.15 K (Hartree): -421.810499
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1706.4498571271
Atomization energy at 298.15 K (kcal/mol): -1716.5765973691
Atomization enthalpy at 298.15 K (kcal/mol): -1726.0595133771
Atomization free energy at 298.15 K (kcal/mol): -1590.6098132001