Molecule SMILES: CCC(CO)C(C)C
Rotational constants A, B, C (GHz): 1.85411, 1.59945, 1.1032
Dipole moment mu (Debye): 1.3254
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1258.7832
Zero-point vibrational energy (Hartree): 0.221445
Internal energy at 0 K (Hartree): -351.411389
Internal energy at 298.15 K (Hartree): -351.400608
Enthalpy at 298.15 K (Hartree): -351.399664
Free energy at 298.15 K (Hartree): -351.44693
Heat capacity at 298.15 K (cal/mol K): 39.109
Atomization energy at 0 K (kcal/mol): -2142.967080342
Atomization energy at 298.15 K (kcal/mol): -2157.531564232
Atomization enthalpy at 298.15 K (kcal/mol): -2171.166079784
Atomization free energy at 298.15 K (kcal/mol): -1985.0287126231