Molecule SMILES: OCCCC1CCC1=O
Rotational constants A, B, C (GHz): 3.74862, 0.71508, 0.62821
Dipole moment mu (Debye): 3.2904
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1782.2149
Zero-point vibrational energy (Hartree): 0.180792
Internal energy at 0 K (Hartree): -424.232596
Internal energy at 298.15 K (Hartree): -424.222527
Enthalpy at 298.15 K (Hartree): -424.221583
Free energy at 298.15 K (Hartree): -424.268844
Heat capacity at 298.15 K (cal/mol K): 35.788
Atomization energy at 0 K (kcal/mol): -1990.9341998221
Atomization energy at 298.15 K (kcal/mol): -2003.2798118881
Atomization enthalpy at 298.15 K (kcal/mol): -2015.134711916
Atomization free energy at 298.15 K (kcal/mol): -1850.798262433