Molecule SMILES: CC12CC=C3COC1C23
Rotational constants A, B, C (GHz): 3.10052, 1.77135, 1.37672
Dipole moment mu (Debye): 1.0915
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 981.6692
Zero-point vibrational energy (Hartree): 0.160564
Internal energy at 0 K (Hartree): -385.836901
Internal energy at 298.15 K (Hartree): -385.829669
Enthalpy at 298.15 K (Hartree): -385.828725
Free energy at 298.15 K (Hartree): -385.867995
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1879.6504987441
Atomization energy at 298.15 K (kcal/mol): -1891.9998758641
Atomization enthalpy at 298.15 K (kcal/mol): -1902.668783882
Atomization free energy at 298.15 K (kcal/mol): -1749.9073654131