Molecule SMILES: O=CC12OCC(O1)C=C2
Rotational constants A, B, C (GHz): 3.47344, 1.55491, 1.37893
Dipole moment mu (Debye): 3.2785
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 936.7408
Zero-point vibrational energy (Hartree): 0.112501
Internal energy at 0 K (Hartree): -457.749499
Internal energy at 298.15 K (Hartree): -457.742516
Enthalpy at 298.15 K (Hartree): -457.741571
Free energy at 298.15 K (Hartree): -457.781192
Heat capacity at 298.15 K (cal/mol K): 26.967
Atomization energy at 0 K (kcal/mol): -1552.1384914281
Atomization energy at 298.15 K (kcal/mol): -1561.088652295
Atomization enthalpy at 298.15 K (kcal/mol): -1569.384948784
Atomization free energy at 298.15 K (kcal/mol): -1449.001112188