Molecule SMILES: CCCCC1OCC1=O
Rotational constants A, B, C (GHz): 4.22421, 0.66189, 0.60034
Dipole moment mu (Debye): 1.186
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1889.2639
Zero-point vibrational energy (Hartree): 0.180309
Internal energy at 0 K (Hartree): -424.231124
Internal energy at 298.15 K (Hartree): -424.221139
Enthalpy at 298.15 K (Hartree): -424.220194
Free energy at 298.15 K (Hartree): -424.267297
Heat capacity at 298.15 K (cal/mol K): 35.314
Atomization energy at 0 K (kcal/mol): -1990.0105065741
Atomization energy at 298.15 K (kcal/mol): -2002.4088293961
Atomization enthalpy at 298.15 K (kcal/mol): -2014.263101915
Atomization free energy at 298.15 K (kcal/mol): -1849.82750601