Molecule SMILES: CC1CC2(C)CC2(O)C1
Rotational constants A, B, C (GHz): 2.56455, 1.33448, 1.0744
Dipole moment mu (Debye): 1.5165
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1253.5957
Zero-point vibrational energy (Hartree): 0.205211
Internal energy at 0 K (Hartree): -388.298976
Internal energy at 298.15 K (Hartree): -388.289497
Enthalpy at 298.15 K (Hartree): -388.288553
Free energy at 298.15 K (Hartree): -388.332605
Heat capacity at 298.15 K (cal/mol K): 37.357
Atomization energy at 0 K (kcal/mol): -2168.921480091
Atomization energy at 298.15 K (kcal/mol): -2183.4150554641
Atomization enthalpy at 298.15 K (kcal/mol): -2196.455947502
Atomization free energy at 298.15 K (kcal/mol): -2014.0271585311