Molecule SMILES: CC12CC=CCC1C2O
Rotational constants A, B, C (GHz): 2.22779, 1.61823, 1.43154
Dipole moment mu (Debye): 1.779
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1071.6721
Zero-point vibrational energy (Hartree): 0.183485
Internal energy at 0 K (Hartree): -387.093205
Internal energy at 298.15 K (Hartree): -387.084661
Enthalpy at 298.15 K (Hartree): -387.083717
Free energy at 298.15 K (Hartree): -387.125666
Heat capacity at 298.15 K (cal/mol K): 34.083
Atomization energy at 0 K (kcal/mol): -2040.1409455661
Atomization energy at 298.15 K (kcal/mol): -2053.4441363661
Atomization enthalpy at 298.15 K (kcal/mol): -2065.299036394
Atomization free energy at 298.15 K (kcal/mol): -1897.8846552661