Molecule SMILES: OCC1=CCCC1O
Rotational constants A, B, C (GHz): 3.20994, 1.59148, 1.17315
Dipole moment mu (Debye): 0.7883
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1038.8664
Zero-point vibrational energy (Hartree): 0.153805
Internal energy at 0 K (Hartree): -384.944853
Internal energy at 298.15 K (Hartree): -384.936397
Enthalpy at 298.15 K (Hartree): -384.935453
Free energy at 298.15 K (Hartree): -384.978088
Heat capacity at 298.15 K (cal/mol K): 30.819
Atomization energy at 0 K (kcal/mol): -1714.5635484971
Atomization energy at 298.15 K (kcal/mol): -1725.2550468391
Atomization enthalpy at 298.15 K (kcal/mol): -1735.331586361
Atomization free energy at 298.15 K (kcal/mol): -1595.035006668