Molecule SMILES: C1C2CC1C13CC(O1)C23
Rotational constants A, B, C (GHz): 3.60452, 1.72753, 1.66355
Dipole moment mu (Debye): 1.7574
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 897.5283
Zero-point vibrational energy (Hartree): 0.162362
Internal energy at 0 K (Hartree): -385.762192
Internal energy at 298.15 K (Hartree): -385.756234
Enthalpy at 298.15 K (Hartree): -385.75529
Free energy at 298.15 K (Hartree): -385.792022
Heat capacity at 298.15 K (cal/mol K): 26.88
Atomization energy at 0 K (kcal/mol): -1832.7699288631
Atomization energy at 298.15 K (kcal/mol): -1845.9187524491
Atomization enthalpy at 298.15 K (kcal/mol): -1856.587660467
Atomization free energy at 298.15 K (kcal/mol): -1702.233624156