Molecule SMILES: OCC1C=CCC1O
Rotational constants A, B, C (GHz): 3.42224, 1.61122, 1.23687
Dipole moment mu (Debye): 0.7534
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 997.0043
Zero-point vibrational energy (Hartree): 0.15412
Internal energy at 0 K (Hartree): -384.940102
Internal energy at 298.15 K (Hartree): -384.932043
Enthalpy at 298.15 K (Hartree): -384.931098
Free energy at 298.15 K (Hartree): -384.97252
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1711.5822532381
Atomization energy at 298.15 K (kcal/mol): -1722.522872653
Atomization enthalpy at 298.15 K (kcal/mol): -1732.598784666
Atomization free energy at 298.15 K (kcal/mol): -1591.541036556