Molecule SMILES: OCCC1COCC=C1
Rotational constants A, B, C (GHz): 4.31814, 0.78411, 0.698
Dipole moment mu (Debye): 1.7634
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1619.7804
Zero-point vibrational energy (Hartree): 0.183033
Internal energy at 0 K (Hartree): -424.221611
Internal energy at 298.15 K (Hartree): -424.212364
Enthalpy at 298.15 K (Hartree): -424.21142
Free energy at 298.15 K (Hartree): -424.256277
Heat capacity at 298.15 K (cal/mol K): 34.138
Atomization energy at 0 K (kcal/mol): -1984.0410134571
Atomization energy at 298.15 K (kcal/mol): -1996.902437921
Atomization enthalpy at 298.15 K (kcal/mol): -2008.757337949
Atomization free energy at 298.15 K (kcal/mol): -1842.91235683