Molecule SMILES: OCC1CCCC(=O)C1
Rotational constants A, B, C (GHz): 2.52793, 1.15675, 0.84625
Dipole moment mu (Debye): 4.2856
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1376.4998
Zero-point vibrational energy (Hartree): 0.183274
Internal energy at 0 K (Hartree): -424.263332
Internal energy at 298.15 K (Hartree): -424.254228
Enthalpy at 298.15 K (Hartree): -424.253284
Free energy at 298.15 K (Hartree): -424.297423
Heat capacity at 298.15 K (cal/mol K): 34.252
Atomization energy at 0 K (kcal/mol): -2010.2213164461
Atomization energy at 298.15 K (kcal/mol): -2023.172474697
Atomization enthalpy at 298.15 K (kcal/mol): -2035.027374725
Atomization free energy at 298.15 K (kcal/mol): -1868.7318421441