Molecule SMILES: OC12CC1C1(CC21)C=O
Rotational constants A, B, C (GHz): 2.93639, 1.31589, 1.19207
Dipole moment mu (Debye): 2.3152
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1087.749
Zero-point vibrational energy (Hartree): 0.134458
Internal energy at 0 K (Hartree): -421.763527
Internal energy at 298.15 K (Hartree): -421.755632
Enthalpy at 298.15 K (Hartree): -421.754688
Free energy at 298.15 K (Hartree): -421.795733
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1697.2744205291
Atomization energy at 298.15 K (kcal/mol): -1707.430026185
Atomization enthalpy at 298.15 K (kcal/mol): -1716.912942193
Atomization free energy at 298.15 K (kcal/mol): -1581.344015306