Molecule SMILES: CC1CC2C3CC3(O)C12
Rotational constants A, B, C (GHz): 2.59469, 1.70204, 1.23085
Dipole moment mu (Debye): 1.1831
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1082.6666
Zero-point vibrational energy (Hartree): 0.182796
Internal energy at 0 K (Hartree): -387.048891
Internal energy at 298.15 K (Hartree): -387.040525
Enthalpy at 298.15 K (Hartree): -387.039581
Free energy at 298.15 K (Hartree): -387.081395
Heat capacity at 298.15 K (cal/mol K): 33.559
Atomization energy at 0 K (kcal/mol): -2012.3335117401
Atomization energy at 298.15 K (kcal/mol): -2025.7483991421
Atomization enthalpy at 298.15 K (kcal/mol): -2037.60329917
Atomization free energy at 298.15 K (kcal/mol): -1870.1042043271