Molecule SMILES: OCC1(O)CC=CC1O
Rotational constants A, B, C (GHz): 2.4557, 1.41241, 1.17153
Dipole moment mu (Debye): 2.235
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1121.5093
Zero-point vibrational energy (Hartree): 0.158406
Internal energy at 0 K (Hartree): -460.160506
Internal energy at 298.15 K (Hartree): -460.15136
Enthalpy at 298.15 K (Hartree): -460.150415
Free energy at 298.15 K (Hartree): -460.194266
Heat capacity at 298.15 K (cal/mol K): 35.01
Atomization energy at 0 K (kcal/mol): -1809.3638431631
Atomization energy at 298.15 K (kcal/mol): -1820.5109130391
Atomization enthalpy at 298.15 K (kcal/mol): -1831.179193548
Atomization free energy at 298.15 K (kcal/mol): -1680.781601482