Molecule SMILES: C1C2OCC3C=CCC123
Rotational constants A, B, C (GHz): 2.90443, 1.80812, 1.30784
Dipole moment mu (Debye): 1.592
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 992.7415
Zero-point vibrational energy (Hartree): 0.161848
Internal energy at 0 K (Hartree): -385.886969
Internal energy at 298.15 K (Hartree): -385.879974
Enthalpy at 298.15 K (Hartree): -385.87903
Free energy at 298.15 K (Hartree): -385.918243
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1911.0686193561
Atomization energy at 298.15 K (kcal/mol): -1923.566716109
Atomization enthalpy at 298.15 K (kcal/mol): -1934.235624127
Atomization free energy at 298.15 K (kcal/mol): -1781.438437645