Molecule SMILES: CC(O)CC(C)C(C)O
Rotational constants A, B, C (GHz): 2.39384, 0.83709, 0.82215
Dipole moment mu (Debye): 1.7262
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1644.3554
Zero-point vibrational energy (Hartree): 0.225705
Internal energy at 0 K (Hartree): -426.634836
Internal energy at 298.15 K (Hartree): -426.623041
Enthalpy at 298.15 K (Hartree): -426.622097
Free energy at 298.15 K (Hartree): -426.672066
Heat capacity at 298.15 K (cal/mol K): 43.404
Atomization energy at 0 K (kcal/mol): -2242.6581801541
Atomization energy at 298.15 K (kcal/mol): -2257.4749226621
Atomization enthalpy at 298.15 K (kcal/mol): -2271.70180671
Atomization free energy at 298.15 K (kcal/mol): -2076.3965330591