Molecule SMILES: C1C2CC3OC(C=C3)C12
Rotational constants A, B, C (GHz): 2.67641, 2.0022, 1.72426
Dipole moment mu (Debye): 1.4056
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 891.1122
Zero-point vibrational energy (Hartree): 0.163208
Internal energy at 0 K (Hartree): -385.878889
Internal energy at 298.15 K (Hartree): -385.872447
Enthalpy at 298.15 K (Hartree): -385.871503
Free energy at 298.15 K (Hartree): -385.90924
Heat capacity at 298.15 K (cal/mol K): 27.84
Atomization energy at 0 K (kcal/mol): -1905.9983466361
Atomization energy at 298.15 K (kcal/mol): -1918.8434558661
Atomization enthalpy at 298.15 K (kcal/mol): -1929.512363884
Atomization free energy at 298.15 K (kcal/mol): -1775.7889741181