Molecule SMILES: CC1C2C3CC2(C)C13O
Rotational constants A, B, C (GHz): 2.42536, 1.50644, 1.44691
Dipole moment mu (Debye): 1.1776
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1085.5157
Zero-point vibrational energy (Hartree): 0.181126
Internal energy at 0 K (Hartree): -387.028846
Internal energy at 298.15 K (Hartree): -387.019958
Enthalpy at 298.15 K (Hartree): -387.019014
Free energy at 298.15 K (Hartree): -387.061554
Heat capacity at 298.15 K (cal/mol K): 35.005
Atomization energy at 0 K (kcal/mol): -1999.7550938351
Atomization energy at 298.15 K (kcal/mol): -2012.8424215391
Atomization enthalpy at 298.15 K (kcal/mol): -2024.697321567
Atomization free energy at 298.15 K (kcal/mol): -1857.6537982581