Molecule SMILES: CC1C2CC3(C)C2C13O
Rotational constants A, B, C (GHz): 2.32535, 1.71099, 1.34567
Dipole moment mu (Debye): 1.1138
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1076.681
Zero-point vibrational energy (Hartree): 0.181556
Internal energy at 0 K (Hartree): -387.04629
Internal energy at 298.15 K (Hartree): -387.037437
Enthalpy at 298.15 K (Hartree): -387.036492
Free energy at 298.15 K (Hartree): -387.078969
Heat capacity at 298.15 K (cal/mol K): 35.036
Atomization energy at 0 K (kcal/mol): -2010.7013608311
Atomization energy at 298.15 K (kcal/mol): -2023.8106513501
Atomization enthalpy at 298.15 K (kcal/mol): -2035.664923869
Atomization free energy at 298.15 K (kcal/mol): -1868.581867493