Molecule SMILES: CC12OC3C=CC1(C)C23
Rotational constants A, B, C (GHz): 2.45118, 2.08755, 1.38687
Dipole moment mu (Debye): 1.5321
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 983.7315
Zero-point vibrational energy (Hartree): 0.158605
Internal energy at 0 K (Hartree): -385.856991
Internal energy at 298.15 K (Hartree): -385.849043
Enthalpy at 298.15 K (Hartree): -385.848098
Free energy at 298.15 K (Hartree): -385.888806
Heat capacity at 298.15 K (cal/mol K): 31.92
Atomization energy at 0 K (kcal/mol): -1892.257154554
Atomization energy at 298.15 K (kcal/mol): -1904.15723523
Atomization enthalpy at 298.15 K (kcal/mol): -1914.825515739
Atomization free energy at 298.15 K (kcal/mol): -1762.966455212