Molecule SMILES: CC1=CCC2CC1O2
Rotational constants A, B, C (GHz): 3.61301, 2.06647, 1.65699
Dipole moment mu (Debye): 1.6529
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 849.5708
Zero-point vibrational energy (Hartree): 0.155487
Internal energy at 0 K (Hartree): -347.797334
Internal energy at 298.15 K (Hartree): -347.790533
Enthalpy at 298.15 K (Hartree): -347.789589
Free energy at 298.15 K (Hartree): -347.827912
Heat capacity at 298.15 K (cal/mol K): 27.275
Atomization energy at 0 K (kcal/mol): -1758.669901089
Atomization energy at 298.15 K (kcal/mol): -1770.400554335
Atomization enthalpy at 298.15 K (kcal/mol): -1780.477093857
Atomization free energy at 298.15 K (kcal/mol): -1637.7300915191