Molecule SMILES: CC1C2C3CC1(O)C23O
Rotational constants A, B, C (GHz): 2.38662, 1.63325, 1.39912
Dipole moment mu (Debye): 1.6992
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1032.9049
Zero-point vibrational energy (Hartree): 0.157791
Internal energy at 0 K (Hartree): -422.968023
Internal energy at 298.15 K (Hartree): -422.959312
Enthalpy at 298.15 K (Hartree): -422.958368
Free energy at 298.15 K (Hartree): -423.000727
Heat capacity at 298.15 K (cal/mol K): 33.991
Atomization energy at 0 K (kcal/mol): -1825.2548810791
Atomization energy at 298.15 K (kcal/mol): -1836.6755448791
Atomization enthalpy at 298.15 K (kcal/mol): -1847.344452897
Atomization free energy at 298.15 K (kcal/mol): -1696.2660135661