Molecule SMILES: CCC(=O)N(C)CCO
Rotational constants A, B, C (GHz): 3.02463, 0.89653, 0.78865
Dipole moment mu (Debye): 2.4607
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1558.382
Zero-point vibrational energy (Hartree): 0.192174
Internal energy at 0 K (Hartree): -441.513033
Internal energy at 298.15 K (Hartree): -441.501764
Enthalpy at 298.15 K (Hartree): -441.50082
Free energy at 298.15 K (Hartree): -441.550534
Heat capacity at 298.15 K (cal/mol K): 39.052
Atomization energy at 0 K (kcal/mol): -2017.9641499971
Atomization energy at 298.15 K (kcal/mol): -2030.444676498
Atomization enthalpy at 298.15 K (kcal/mol): -2042.892572531
Atomization free energy at 298.15 K (kcal/mol): -1871.6208935801