Molecule SMILES: CC1=CCC2CC(O)C12
Rotational constants A, B, C (GHz): 2.05214, 1.92987, 1.18354
Dipole moment mu (Debye): 1.3488
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1112.4529
Zero-point vibrational energy (Hartree): 0.183765
Internal energy at 0 K (Hartree): -387.100496
Internal energy at 298.15 K (Hartree): -387.09212
Enthalpy at 298.15 K (Hartree): -387.091175
Free energy at 298.15 K (Hartree): -387.133313
Heat capacity at 298.15 K (cal/mol K): 33.211
Atomization energy at 0 K (kcal/mol): -2044.7161136851
Atomization energy at 298.15 K (kcal/mol): -2058.1247259971
Atomization enthalpy at 298.15 K (kcal/mol): -2069.978998516
Atomization free energy at 298.15 K (kcal/mol): -1902.6832165891