Molecule SMILES: CCCN(C)C=O
Rotational constants A, B, C (GHz): 6.07641, 1.25876, 1.12732
Dipole moment mu (Debye): 3.9066
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1077.4188
Zero-point vibrational energy (Hartree): 0.159028
Internal energy at 0 K (Hartree): -327.009009
Internal energy at 298.15 K (Hartree): -327.000262
Enthalpy at 298.15 K (Hartree): -326.999318
Free energy at 298.15 K (Hartree): -327.042747
Heat capacity at 298.15 K (cal/mol K): 29.774
Atomization energy at 0 K (kcal/mol): -1646.399128354
Atomization energy at 298.15 K (kcal/mol): -1656.907394068
Atomization enthalpy at 298.15 K (kcal/mol): -1666.984561099
Atomization free energy at 298.15 K (kcal/mol): -1529.5757778241