Molecule SMILES: CC1=CCC2OC1C=C2
Rotational constants A, B, C (GHz): 2.82462, 1.7334, 1.40922
Dipole moment mu (Debye): 1.5533
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 997.7932
Zero-point vibrational energy (Hartree): 0.161074
Internal energy at 0 K (Hartree): -385.900514
Internal energy at 298.15 K (Hartree): -385.893165
Enthalpy at 298.15 K (Hartree): -385.892221
Free energy at 298.15 K (Hartree): -385.931885
Heat capacity at 298.15 K (cal/mol K): 29.976
Atomization energy at 0 K (kcal/mol): -1919.568228761
Atomization energy at 298.15 K (kcal/mol): -1931.8441873281
Atomization enthalpy at 298.15 K (kcal/mol): -1942.513095346
Atomization free energy at 298.15 K (kcal/mol): -1789.9989154231