Molecule SMILES: C1CC2(O1)C1C3CC2C13
Rotational constants A, B, C (GHz): 3.92976, 1.45895, 1.34312
Dipole moment mu (Debye): 1.4086
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1010.6144
Zero-point vibrational energy (Hartree): 0.160721
Internal energy at 0 K (Hartree): -385.818391
Internal energy at 298.15 K (Hartree): -385.81136
Enthalpy at 298.15 K (Hartree): -385.810416
Free energy at 298.15 K (Hartree): -385.849971
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1868.0353071541
Atomization energy at 298.15 K (kcal/mol): -1880.510813583
Atomization enthalpy at 298.15 K (kcal/mol): -1891.179721601
Atomization free energy at 298.15 K (kcal/mol): -1738.597143197