Molecule SMILES: OCC1=CCC(O)C1
Rotational constants A, B, C (GHz): 4.38802, 1.24457, 1.12234
Dipole moment mu (Debye): 2.3345
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1095.5515
Zero-point vibrational energy (Hartree): 0.153635
Internal energy at 0 K (Hartree): -384.944593
Internal energy at 298.15 K (Hartree): -384.936317
Enthalpy at 298.15 K (Hartree): -384.935373
Free energy at 298.15 K (Hartree): -384.977434
Heat capacity at 298.15 K (cal/mol K): 30.727
Atomization energy at 0 K (kcal/mol): -1714.4003961571
Atomization energy at 298.15 K (kcal/mol): -1725.204846119
Atomization enthalpy at 298.15 K (kcal/mol): -1735.281385641
Atomization free energy at 298.15 K (kcal/mol): -1594.6246157821