Molecule SMILES: CCC12C=CCC1C2O
Rotational constants A, B, C (GHz): 2.56766, 1.36412, 1.1943
Dipole moment mu (Debye): 1.6003
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1173.9545
Zero-point vibrational energy (Hartree): 0.182643
Internal energy at 0 K (Hartree): -387.089069
Internal energy at 298.15 K (Hartree): -387.080242
Enthalpy at 298.15 K (Hartree): -387.079298
Free energy at 298.15 K (Hartree): -387.122283
Heat capacity at 298.15 K (cal/mol K): 34.48
Atomization energy at 0 K (kcal/mol): -2037.5455683421
Atomization energy at 298.15 K (kcal/mol): -2050.6711740951
Atomization enthalpy at 298.15 K (kcal/mol): -2062.526074123
Atomization free energy at 298.15 K (kcal/mol): -1895.7617923191