Molecule SMILES: CC12OC1C1CC=CC21
Rotational constants A, B, C (GHz): 3.36826, 1.55074, 1.33564
Dipole moment mu (Debye): 1.6585
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1021.9423
Zero-point vibrational energy (Hartree): 0.15997
Internal energy at 0 K (Hartree): -385.86867
Internal energy at 298.15 K (Hartree): -385.861161
Enthalpy at 298.15 K (Hartree): -385.860217
Free energy at 298.15 K (Hartree): -385.900294
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1899.5858321651
Atomization energy at 298.15 K (kcal/mol): -1911.761389292
Atomization enthalpy at 298.15 K (kcal/mol): -1922.43029731
Atomization free energy at 298.15 K (kcal/mol): -1770.175278604