Molecule SMILES: CC1CC23CC(O2)C3O1
Rotational constants A, B, C (GHz): 3.53063, 1.49144, 1.4295
Dipole moment mu (Debye): 2.1136
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 998.7607
Zero-point vibrational energy (Hartree): 0.159606
Internal energy at 0 K (Hartree): -422.94574
Internal energy at 298.15 K (Hartree): -422.938414
Enthalpy at 298.15 K (Hartree): -422.93747
Free energy at 298.15 K (Hartree): -422.977232
Heat capacity at 298.15 K (cal/mol K): 29.968
Atomization energy at 0 K (kcal/mol): -1811.2720980321
Atomization energy at 298.15 K (kcal/mol): -1823.5618617971
Atomization enthalpy at 298.15 K (kcal/mol): -1834.2307698151
Atomization free energy at 298.15 K (kcal/mol): -1681.5226896111