Molecule SMILES: CCN=CNC(=O)C
Rotational constants A, B, C (GHz): 5.66659, 0.87746, 0.77067
Dipole moment mu (Debye): 1.8634
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1483.2045
Zero-point vibrational energy (Hartree): 0.152204
Internal energy at 0 K (Hartree): -381.167185
Internal energy at 298.15 K (Hartree): -381.157667
Enthalpy at 298.15 K (Hartree): -381.156723
Free energy at 298.15 K (Hartree): -381.202611
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1693.203769646
Atomization energy at 298.15 K (kcal/mol): -1703.228225921
Atomization enthalpy at 298.15 K (kcal/mol): -1713.304765443
Atomization free energy at 298.15 K (kcal/mol): -1574.68990987