Molecule SMILES: OCC12CC(O1)C=C2
Rotational constants A, B, C (GHz): 4.19246, 1.81716, 1.6606
Dipole moment mu (Debye): 2.145
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 822.3182
Zero-point vibrational energy (Hartree): 0.130895
Internal energy at 0 K (Hartree): -383.68395
Internal energy at 298.15 K (Hartree): -383.677148
Enthalpy at 298.15 K (Hartree): -383.676204
Free energy at 298.15 K (Hartree): -383.714897
Heat capacity at 298.15 K (cal/mol K): 26.808
Atomization energy at 0 K (kcal/mol): -1551.187187784
Atomization energy at 298.15 K (kcal/mol): -1561.139480524
Atomization enthalpy at 298.15 K (kcal/mol): -1570.030028036
Atomization free energy at 298.15 K (kcal/mol): -1443.593867135