Molecule SMILES: CC1C2C3C1C(O)C23C
Rotational constants A, B, C (GHz): 2.6271, 1.53553, 1.1987
Dipole moment mu (Debye): 1.2497
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1134.6273
Zero-point vibrational energy (Hartree): 0.181948
Internal energy at 0 K (Hartree): -387.049474
Internal energy at 298.15 K (Hartree): -387.040723
Enthalpy at 298.15 K (Hartree): -387.039779
Free energy at 298.15 K (Hartree): -387.08211
Heat capacity at 298.15 K (cal/mol K): 34.542
Atomization energy at 0 K (kcal/mol): -2012.699349487
Atomization energy at 298.15 K (kcal/mol): -2025.8726459241
Atomization enthalpy at 298.15 K (kcal/mol): -2037.727545952
Atomization free energy at 298.15 K (kcal/mol): -1870.5528732621