Molecule SMILES: OCC1C(O)C=CC1O
Rotational constants A, B, C (GHz): 2.37196, 1.48005, 1.13949
Dipole moment mu (Debye): 3.5881
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1120.9943
Zero-point vibrational energy (Hartree): 0.159801
Internal energy at 0 K (Hartree): -460.156164
Internal energy at 298.15 K (Hartree): -460.147224
Enthalpy at 298.15 K (Hartree): -460.14628
Free energy at 298.15 K (Hartree): -460.190058
Heat capacity at 298.15 K (cal/mol K): 34.036
Atomization energy at 0 K (kcal/mol): -1806.6391990851
Atomization energy at 298.15 K (kcal/mol): -1817.915535815
Atomization enthalpy at 298.15 K (kcal/mol): -1828.584443833
Atomization free energy at 298.15 K (kcal/mol): -1678.1410436101