Molecule SMILES: CC1OCC(O)C=C1C
Rotational constants A, B, C (GHz): 2.39434, 1.40659, 1.06393
Dipole moment mu (Debye): 2.249
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1223.1403
Zero-point vibrational energy (Hartree): 0.182215
Internal energy at 0 K (Hartree): -424.239634
Internal energy at 298.15 K (Hartree): -424.230375
Enthalpy at 298.15 K (Hartree): -424.22943
Free energy at 298.15 K (Hartree): -424.273314
Heat capacity at 298.15 K (cal/mol K): 35.521
Atomization energy at 0 K (kcal/mol): -1995.3506081641
Atomization energy at 298.15 K (kcal/mol): -2008.20450252
Atomization enthalpy at 298.15 K (kcal/mol): -2020.058775039
Atomization free energy at 298.15 K (kcal/mol): -1853.6032276631