Molecule SMILES: OCCCCC(O)CO
Rotational constants A, B, C (GHz): 6.18323, 0.4508, 0.43366
Dipole moment mu (Debye): 2.2351
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 2473.051
Zero-point vibrational energy (Hartree): 0.203601
Internal energy at 0 K (Hartree): -462.553609
Internal energy at 298.15 K (Hartree): -462.54222
Enthalpy at 298.15 K (Hartree): -462.541276
Free energy at 298.15 K (Hartree): -462.591282
Heat capacity at 298.15 K (cal/mol K): 40.226
Atomization energy at 0 K (kcal/mol): -2055.3542737621
Atomization energy at 298.15 K (kcal/mol): -2068.6480519271
Atomization enthalpy at 298.15 K (kcal/mol): -2081.688943965
Atomization free energy at 298.15 K (kcal/mol): -1902.4855512541