Molecule SMILES: CC(O)(CO)CCCO
Rotational constants A, B, C (GHz): 3.99853, 0.63071, 0.62094
Dipole moment mu (Debye): 2.3261
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1874.7686
Zero-point vibrational energy (Hartree): 0.20273
Internal energy at 0 K (Hartree): -462.557421
Internal energy at 298.15 K (Hartree): -462.54594
Enthalpy at 298.15 K (Hartree): -462.544996
Free energy at 298.15 K (Hartree): -462.594296
Heat capacity at 298.15 K (cal/mol K): 41.55
Atomization energy at 0 K (kcal/mol): -2057.7463380701
Atomization energy at 298.15 K (kcal/mol): -2070.982385407
Atomization enthalpy at 298.15 K (kcal/mol): -2084.0232774451
Atomization free energy at 298.15 K (kcal/mol): -1904.37686338