Molecule SMILES: CCC12OC1(C)CC=C2
Rotational constants A, B, C (GHz): 2.51825, 1.51548, 1.10867
Dipole moment mu (Debye): 1.7012
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1188.5628
Zero-point vibrational energy (Hartree): 0.18115
Internal energy at 0 K (Hartree): -387.098012
Internal energy at 298.15 K (Hartree): -387.08888
Enthalpy at 298.15 K (Hartree): -387.087936
Free energy at 298.15 K (Hartree): -387.131562
Heat capacity at 298.15 K (cal/mol K): 35.112
Atomization energy at 0 K (kcal/mol): -2043.157381329
Atomization energy at 298.15 K (kcal/mol): -2056.091596837
Atomization enthalpy at 298.15 K (kcal/mol): -2067.946496865
Atomization free energy at 298.15 K (kcal/mol): -1901.58444833