Molecule SMILES: OCC1=CC(O)CC1
Rotational constants A, B, C (GHz): 3.84277, 1.33031, 1.07801
Dipole moment mu (Debye): 3.3158
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1107.2162
Zero-point vibrational energy (Hartree): 0.153653
Internal energy at 0 K (Hartree): -384.944513
Internal energy at 298.15 K (Hartree): -384.936014
Enthalpy at 298.15 K (Hartree): -384.93507
Free energy at 298.15 K (Hartree): -384.977863
Heat capacity at 298.15 K (cal/mol K): 30.919
Atomization energy at 0 K (kcal/mol): -1714.350195437
Atomization energy at 298.15 K (kcal/mol): -1725.014710892
Atomization enthalpy at 298.15 K (kcal/mol): -1735.091250414
Atomization free energy at 298.15 K (kcal/mol): -1594.893817143