Molecule SMILES: CCCC(CO)OCC
Rotational constants A, B, C (GHz): 1.70607, 0.98244, 0.69964
Dipole moment mu (Debye): 2.1683
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1768.8909
Zero-point vibrational energy (Hartree): 0.226412
Internal energy at 0 K (Hartree): -426.628153
Internal energy at 298.15 K (Hartree): -426.616439
Enthalpy at 298.15 K (Hartree): -426.615495
Free energy at 298.15 K (Hartree): -426.66633
Heat capacity at 298.15 K (cal/mol K): 41.348
Atomization energy at 0 K (kcal/mol): -2238.4645375071
Atomization energy at 298.15 K (kcal/mol): -2253.3321082441
Atomization enthalpy at 298.15 K (kcal/mol): -2267.5589922921
Atomization free energy at 298.15 K (kcal/mol): -2072.7971414351