Molecule SMILES: CCC12CC1(O)C1CC21
Rotational constants A, B, C (GHz): 2.41911, 1.47375, 1.18502
Dipole moment mu (Debye): 1.2223
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1162.06
Zero-point vibrational energy (Hartree): 0.181904
Internal energy at 0 K (Hartree): -387.047677
Internal energy at 298.15 K (Hartree): -387.038763
Enthalpy at 298.15 K (Hartree): -387.037819
Free energy at 298.15 K (Hartree): -387.081122
Heat capacity at 298.15 K (cal/mol K): 34.759
Atomization energy at 0 K (kcal/mol): -2011.5717158141
Atomization energy at 298.15 K (kcal/mol): -2024.6427282841
Atomization enthalpy at 298.15 K (kcal/mol): -2036.497628312
Atomization free energy at 298.15 K (kcal/mol): -1869.9328943701