Molecule SMILES: OCCC1(O)CC=CC1
Rotational constants A, B, C (GHz): 3.66603, 0.90025, 0.87206
Dipole moment mu (Debye): 2.1343
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1418.1578
Zero-point vibrational energy (Hartree): 0.181857
Internal energy at 0 K (Hartree): -424.232259
Internal energy at 298.15 K (Hartree): -424.222823
Enthalpy at 298.15 K (Hartree): -424.221879
Free energy at 298.15 K (Hartree): -424.266562
Heat capacity at 298.15 K (cal/mol K): 35.908
Atomization energy at 0 K (kcal/mol): -1990.7227292891
Atomization energy at 298.15 K (kcal/mol): -2003.4655545521
Atomization enthalpy at 298.15 K (kcal/mol): -2015.32045458
Atomization free energy at 298.15 K (kcal/mol): -1849.3662868951