Molecule SMILES: CC1CC(CO)C11CC1
Rotational constants A, B, C (GHz): 2.3644, 1.20339, 0.92452
Dipole moment mu (Debye): 1.6771
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1367.49
Zero-point vibrational energy (Hartree): 0.204988
Internal energy at 0 K (Hartree): -388.264969
Internal energy at 298.15 K (Hartree): -388.255185
Enthalpy at 298.15 K (Hartree): -388.254241
Free energy at 298.15 K (Hartree): -388.299705
Heat capacity at 298.15 K (cal/mol K): 37.242
Atomization energy at 0 K (kcal/mol): -2147.5817815281
Atomization energy at 298.15 K (kcal/mol): -2161.8839666561
Atomization enthalpy at 298.15 K (kcal/mol): -2174.924858694
Atomization free energy at 298.15 K (kcal/mol): -1993.3821124311