Molecule SMILES: OC12COC11CC2C=C1
Rotational constants A, B, C (GHz): 2.71633, 2.12663, 1.65685
Dipole moment mu (Debye): 0.9117
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 858.6111
Zero-point vibrational energy (Hartree): 0.13571
Internal energy at 0 K (Hartree): -421.684706
Internal energy at 298.15 K (Hartree): -421.67795
Enthalpy at 298.15 K (Hartree): -421.677006
Free energy at 298.15 K (Hartree): -421.715108
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1647.8135336401
Atomization energy at 298.15 K (kcal/mol): -1658.683872047
Atomization enthalpy at 298.15 K (kcal/mol): -1668.166788055
Atomization free energy at 298.15 K (kcal/mol): -1530.751102181