Molecule SMILES: CCN=C(C(=O)N)NC
Rotational constants A, B, C (GHz): 1.82712, 1.30829, 0.79807
Dipole moment mu (Debye): 1.9007
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1466.4283
Zero-point vibrational energy (Hartree): 0.169444
Internal energy at 0 K (Hartree): -436.502741
Internal energy at 298.15 K (Hartree): -436.49186
Enthalpy at 298.15 K (Hartree): -436.490916
Free energy at 298.15 K (Hartree): -436.539485
Heat capacity at 298.15 K (cal/mol K): 38.329
Atomization energy at 0 K (kcal/mol): -1850.973337444
Atomization energy at 298.15 K (kcal/mol): -1861.91960444
Atomization enthalpy at 298.15 K (kcal/mol): -1873.181508463
Atomization free energy at 298.15 K (kcal/mol): -1717.16582832