Molecule SMILES: CCCC(O)C(C)O
Rotational constants A, B, C (GHz): 4.19791, 0.94011, 0.89492
Dipole moment mu (Debye): 2.267
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1423.7731
Zero-point vibrational energy (Hartree): 0.197928
Internal energy at 0 K (Hartree): -387.350508
Internal energy at 298.15 K (Hartree): -387.340163
Enthalpy at 298.15 K (Hartree): -387.339219
Free energy at 298.15 K (Hartree): -387.385616
Heat capacity at 298.15 K (cal/mol K): 37.569
Atomization energy at 0 K (kcal/mol): -1968.430472064
Atomization energy at 298.15 K (kcal/mol): -1981.4908168811
Atomization enthalpy at 298.15 K (kcal/mol): -1993.939340423
Atomization free energy at 298.15 K (kcal/mol): -1823.3353310481