Molecule SMILES: CC1C2CC3C2(C)C13O
Rotational constants A, B, C (GHz): 1.99433, 1.74543, 1.53058
Dipole moment mu (Debye): 0.9259
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1061.0682
Zero-point vibrational energy (Hartree): 0.181754
Internal energy at 0 K (Hartree): -387.047084
Internal energy at 298.15 K (Hartree): -387.038225
Enthalpy at 298.15 K (Hartree): -387.03728
Free energy at 298.15 K (Hartree): -387.0798
Heat capacity at 298.15 K (cal/mol K): 34.84
Atomization energy at 0 K (kcal/mol): -2011.199602977
Atomization energy at 298.15 K (kcal/mol): -2024.3051284421
Atomization enthalpy at 298.15 K (kcal/mol): -2036.159400961
Atomization free energy at 298.15 K (kcal/mol): -1869.1033274721