Molecule SMILES: CC1(O)C2CC=CC12
Rotational constants A, B, C (GHz): 3.80395, 1.72557, 1.70904
Dipole moment mu (Debye): 1.2099
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 864.919
Zero-point vibrational energy (Hartree): 0.153913
Internal energy at 0 K (Hartree): -347.800764
Internal energy at 298.15 K (Hartree): -347.793354
Enthalpy at 298.15 K (Hartree): -347.79241
Free energy at 298.15 K (Hartree): -347.8317
Heat capacity at 298.15 K (cal/mol K): 29.738
Atomization energy at 0 K (kcal/mol): -1760.8222569591
Atomization energy at 298.15 K (kcal/mol): -1772.170757224
Atomization enthalpy at 298.15 K (kcal/mol): -1782.247296746
Atomization free energy at 298.15 K (kcal/mol): -1640.107095611