Molecule SMILES: C1C2CC1O2
Rotational constants A, B, C (GHz): 7.76429, 7.54763, 6.46247
Dipole moment mu (Debye): 1.8725
Isotropic polarizability alpha (Bohr^3): 42.39
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0994
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 298.4772
Zero-point vibrational energy (Hartree): 0.092109
Internal energy at 0 K (Hartree): -231.069318
Internal energy at 298.15 K (Hartree): -231.065445
Enthalpy at 298.15 K (Hartree): -231.064501
Free energy at 298.15 K (Hartree): -231.095721
Heat capacity at 298.15 K (cal/mol K): 14.648
Atomization energy at 0 K (kcal/mol): -1014.062701617
Atomization energy at 298.15 K (kcal/mol): -1021.40894948
Atomization enthalpy at 298.15 K (kcal/mol): -1027.336399494
Atomization free energy at 298.15 K (kcal/mol): -944.626320731