Molecule SMILES: CC12CC=CC1(C)O2
Rotational constants A, B, C (GHz): 2.76857, 2.51262, 1.62252
Dipole moment mu (Debye): 1.7764
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 857.9517
Zero-point vibrational energy (Hartree): 0.152628
Internal energy at 0 K (Hartree): -347.81007
Internal energy at 298.15 K (Hartree): -347.802287
Enthalpy at 298.15 K (Hartree): -347.801343
Free energy at 298.15 K (Hartree): -347.84149
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1766.661855713
Atomization energy at 298.15 K (kcal/mol): -1777.776295121
Atomization enthalpy at 298.15 K (kcal/mol): -1787.852834643
Atomization free energy at 298.15 K (kcal/mol): -1646.2504087211