Molecule SMILES: CCN=C(C(=O)C)NC
Rotational constants A, B, C (GHz): 1.75546, 1.38073, 0.82502
Dipole moment mu (Debye): 0.9217
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1454.2099
Zero-point vibrational energy (Hartree): 0.179882
Internal energy at 0 K (Hartree): -420.426203
Internal energy at 298.15 K (Hartree): -420.415172
Enthalpy at 298.15 K (Hartree): -420.414227
Free energy at 298.15 K (Hartree): -420.463219
Heat capacity at 298.15 K (cal/mol K): 38.69
Atomization energy at 0 K (kcal/mol): -1951.549224946
Atomization energy at 298.15 K (kcal/mol): -1963.290545845
Atomization enthalpy at 298.15 K (kcal/mol): -1975.144818364
Atomization free energy at 298.15 K (kcal/mol): -1811.535024303