Molecule SMILES: CC12CC3OC(C=C1)C23
Rotational constants A, B, C (GHz): 2.84071, 1.93991, 1.48288
Dipole moment mu (Debye): 1.8631
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 942.3593
Zero-point vibrational energy (Hartree): 0.160892
Internal energy at 0 K (Hartree): -385.868098
Internal energy at 298.15 K (Hartree): -385.86109
Enthalpy at 298.15 K (Hartree): -385.860146
Free energy at 298.15 K (Hartree): -385.898956
Heat capacity at 298.15 K (cal/mol K): 29.318
Atomization energy at 0 K (kcal/mol): -1899.226897017
Atomization energy at 298.15 K (kcal/mol): -1911.716836153
Atomization enthalpy at 298.15 K (kcal/mol): -1922.385744171
Atomization free energy at 298.15 K (kcal/mol): -1769.335671562