Molecule SMILES: OCCC1CC=CCO1
Rotational constants A, B, C (GHz): 4.14229, 0.83774, 0.72675
Dipole moment mu (Debye): 1.837
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1562.9139
Zero-point vibrational energy (Hartree): 0.182856
Internal energy at 0 K (Hartree): -424.228504
Internal energy at 298.15 K (Hartree): -424.219284
Enthalpy at 298.15 K (Hartree): -424.21834
Free energy at 298.15 K (Hartree): -424.262994
Heat capacity at 298.15 K (cal/mol K): 34.268
Atomization energy at 0 K (kcal/mol): -1988.3664329941
Atomization energy at 298.15 K (kcal/mol): -2001.2448002011
Atomization enthalpy at 298.15 K (kcal/mol): -2013.099700229
Atomization free energy at 298.15 K (kcal/mol): -1847.127334783