Molecule SMILES: OCC1=CCCCC1O
Rotational constants A, B, C (GHz): 2.25989, 1.35087, 0.89133
Dipole moment mu (Debye): 1.5469
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1324.7924
Zero-point vibrational energy (Hartree): 0.182873
Internal energy at 0 K (Hartree): -424.234893
Internal energy at 298.15 K (Hartree): -424.225441
Enthalpy at 298.15 K (Hartree): -424.224497
Free energy at 298.15 K (Hartree): -424.269073
Heat capacity at 298.15 K (cal/mol K): 35.493
Atomization energy at 0 K (kcal/mol): -1992.3755879951
Atomization energy at 298.15 K (kcal/mol): -2005.1083731141
Atomization enthalpy at 298.15 K (kcal/mol): -2016.963273142
Atomization free energy at 298.15 K (kcal/mol): -1850.941961994