Molecule SMILES: CC1C2CC2(O)C1C
Rotational constants A, B, C (GHz): 3.01388, 1.87704, 1.45512
Dipole moment mu (Debye): 1.4825
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 953.4703
Zero-point vibrational energy (Hartree): 0.176161
Internal energy at 0 K (Hartree): -348.978652
Internal energy at 298.15 K (Hartree): -348.970202
Enthalpy at 298.15 K (Hartree): -348.969258
Free energy at 298.15 K (Hartree): -349.010747
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1872.1059580371
Atomization energy at 298.15 K (kcal/mol): -1884.57895443
Atomization enthalpy at 298.15 K (kcal/mol): -1895.841485962
Atomization free energy at 298.15 K (kcal/mol): -1738.747117848