Molecule SMILES: OCCC1CC(O)C=C1
Rotational constants A, B, C (GHz): 4.58631, 0.70193, 0.65486
Dipole moment mu (Debye): 2.3326
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1722.0355
Zero-point vibrational energy (Hartree): 0.182302
Internal energy at 0 K (Hartree): -424.227487
Internal energy at 298.15 K (Hartree): -424.217852
Enthalpy at 298.15 K (Hartree): -424.216908
Free energy at 298.15 K (Hartree): -424.262744
Heat capacity at 298.15 K (cal/mol K): 35.529
Atomization energy at 0 K (kcal/mol): -1987.7282563411
Atomization energy at 298.15 K (kcal/mol): -2000.346207313
Atomization enthalpy at 298.15 K (kcal/mol): -2012.201107341
Atomization free energy at 298.15 K (kcal/mol): -1846.9704575331