Molecule SMILES: OCCC1C=CCC1O
Rotational constants A, B, C (GHz): 3.3081, 0.90032, 0.77217
Dipole moment mu (Debye): 2.6207
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1508.6066
Zero-point vibrational energy (Hartree): 0.182298
Internal energy at 0 K (Hartree): -424.226859
Internal energy at 298.15 K (Hartree): -424.217363
Enthalpy at 298.15 K (Hartree): -424.216418
Free energy at 298.15 K (Hartree): -424.261629
Heat capacity at 298.15 K (cal/mol K): 35.382
Atomization energy at 0 K (kcal/mol): -1987.3341806891
Atomization energy at 298.15 K (kcal/mol): -2000.039355412
Atomization enthalpy at 298.15 K (kcal/mol): -2011.893627931
Atomization free energy at 298.15 K (kcal/mol): -1846.2707849981