Molecule SMILES: CC12CC(O1)C=CCC2
Rotational constants A, B, C (GHz): 2.74772, 1.68867, 1.27943
Dipole moment mu (Debye): 1.7391
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1064.4785
Zero-point vibrational energy (Hartree): 0.184088
Internal energy at 0 K (Hartree): -387.090473
Internal energy at 298.15 K (Hartree): -387.082539
Enthalpy at 298.15 K (Hartree): -387.081595
Free energy at 298.15 K (Hartree): -387.122271
Heat capacity at 298.15 K (cal/mol K): 32.449
Atomization energy at 0 K (kcal/mol): -2038.426590978
Atomization energy at 298.15 K (kcal/mol): -2052.1125622681
Atomization enthalpy at 298.15 K (kcal/mol): -2063.967462296
Atomization free energy at 298.15 K (kcal/mol): -1895.7542622111