Molecule SMILES: CC1(O)C2CC2C11CC1
Rotational constants A, B, C (GHz): 2.04622, 1.85432, 1.41319
Dipole moment mu (Debye): 1.2697
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1056.994
Zero-point vibrational energy (Hartree): 0.181157
Internal energy at 0 K (Hartree): -387.046207
Internal energy at 298.15 K (Hartree): -387.037418
Enthalpy at 298.15 K (Hartree): -387.036474
Free energy at 298.15 K (Hartree): -387.078798
Heat capacity at 298.15 K (cal/mol K): 35.365
Atomization energy at 0 K (kcal/mol): -2010.649277584
Atomization energy at 298.15 K (kcal/mol): -2023.798728679
Atomization enthalpy at 298.15 K (kcal/mol): -2035.653628707
Atomization free energy at 298.15 K (kcal/mol): -1868.474563454