Molecule SMILES: CC12CC3OC1C2C=C3
Rotational constants A, B, C (GHz): 2.95471, 1.77851, 1.61427
Dipole moment mu (Debye): 1.4341
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 934.3249
Zero-point vibrational energy (Hartree): 0.161893
Internal energy at 0 K (Hartree): -385.899402
Internal energy at 298.15 K (Hartree): -385.892508
Enthalpy at 298.15 K (Hartree): -385.891563
Free energy at 298.15 K (Hartree): -385.9301
Heat capacity at 298.15 K (cal/mol K): 29.228
Atomization energy at 0 K (kcal/mol): -1918.8704387531
Atomization energy at 298.15 K (kcal/mol): -1931.4319139151
Atomization enthalpy at 298.15 K (kcal/mol): -1942.100194424
Atomization free energy at 298.15 K (kcal/mol): -1788.878811858