Molecule SMILES: CC1C2CC1(O)C2C
Rotational constants A, B, C (GHz): 2.69432, 1.87977, 1.66192
Dipole moment mu (Debye): 1.1881
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 938.4747
Zero-point vibrational energy (Hartree): 0.176417
Internal energy at 0 K (Hartree): -348.959951
Internal energy at 298.15 K (Hartree): -348.951556
Enthalpy at 298.15 K (Hartree): -348.950612
Free energy at 298.15 K (Hartree): -348.992111
Heat capacity at 298.15 K (cal/mol K): 32.5
Atomization energy at 0 K (kcal/mol): -1860.370912228
Atomization energy at 298.15 K (kcal/mol): -1872.878421616
Atomization enthalpy at 298.15 K (kcal/mol): -1884.140953148
Atomization free energy at 298.15 K (kcal/mol): -1727.0528601241