Molecule SMILES: CC12CC(C=C1)C2(C)O
Rotational constants A, B, C (GHz): 2.08723, 1.90154, 1.59924
Dipole moment mu (Debye): 1.34
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1006.8226
Zero-point vibrational energy (Hartree): 0.181465
Internal energy at 0 K (Hartree): -387.06456
Internal energy at 298.15 K (Hartree): -387.055836
Enthalpy at 298.15 K (Hartree): -387.054892
Free energy at 298.15 K (Hartree): -387.096777
Heat capacity at 298.15 K (cal/mol K): 35.578
Atomization energy at 0 K (kcal/mol): -2022.165950261
Atomization energy at 298.15 K (kcal/mol): -2035.3561894411
Atomization enthalpy at 298.15 K (kcal/mol): -2047.211089469
Atomization free energy at 298.15 K (kcal/mol): -1879.756547765