Molecule SMILES: CC1OCC(CO)C=C1
Rotational constants A, B, C (GHz): 2.88336, 1.08784, 1.00132
Dipole moment mu (Debye): 1.7987
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1309.0228
Zero-point vibrational energy (Hartree): 0.182913
Internal energy at 0 K (Hartree): -424.229757
Internal energy at 298.15 K (Hartree): -424.22063
Enthalpy at 298.15 K (Hartree): -424.219686
Free energy at 298.15 K (Hartree): -424.263714
Heat capacity at 298.15 K (cal/mol K): 34.678
Atomization energy at 0 K (kcal/mol): -1989.1527017711
Atomization energy at 298.15 K (kcal/mol): -2002.0894273151
Atomization enthalpy at 298.15 K (kcal/mol): -2013.944327343
Atomization free energy at 298.15 K (kcal/mol): -1847.579141263