Molecule SMILES: OC1C2C=CC1C21CO1
Rotational constants A, B, C (GHz): 3.32708, 1.51837, 1.32099
Dipole moment mu (Debye): 0.2167
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 985.7332
Zero-point vibrational energy (Hartree): 0.136486
Internal energy at 0 K (Hartree): -421.761579
Internal energy at 298.15 K (Hartree): -421.754534
Enthalpy at 298.15 K (Hartree): -421.75359
Free energy at 298.15 K (Hartree): -421.792636
Heat capacity at 298.15 K (cal/mol K): 29.068
Atomization energy at 0 K (kcal/mol): -1696.0520329971
Atomization energy at 298.15 K (kcal/mol): -1706.7410213031
Atomization enthalpy at 298.15 K (kcal/mol): -1716.223937311
Atomization free energy at 298.15 K (kcal/mol): -1579.4006199331