Molecule SMILES: OC1CCCC(O)C1
Rotational constants A, B, C (GHz): 3.01202, 1.63479, 1.13555
Dipole moment mu (Debye): 2.8397
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1062.6446
Zero-point vibrational energy (Hartree): 0.17836
Internal energy at 0 K (Hartree): -386.159742
Internal energy at 298.15 K (Hartree): -386.151625
Enthalpy at 298.15 K (Hartree): -386.150681
Free energy at 298.15 K (Hartree): -386.191715
Heat capacity at 298.15 K (cal/mol K): 31.886
Atomization energy at 0 K (kcal/mol): -1849.0657100841
Atomization energy at 298.15 K (kcal/mol): -1861.7470394651
Atomization enthalpy at 298.15 K (kcal/mol): -1873.009570997
Atomization free energy at 298.15 K (kcal/mol): -1715.374290125