Molecule SMILES: CC(C)N=C(C(=O)N)N
Rotational constants A, B, C (GHz): 3.0544, 0.93776, 0.80306
Dipole moment mu (Debye): 1.7388
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1490.0394
Zero-point vibrational energy (Hartree): 0.169599
Internal energy at 0 K (Hartree): -436.523714
Internal energy at 298.15 K (Hartree): -436.513148
Enthalpy at 298.15 K (Hartree): -436.512204
Free energy at 298.15 K (Hartree): -436.559296
Heat capacity at 298.15 K (cal/mol K): 38.795
Atomization energy at 0 K (kcal/mol): -1864.134083701
Atomization energy at 298.15 K (kcal/mol): -1875.278016032
Atomization enthalpy at 298.15 K (kcal/mol): -1886.539920055
Atomization free energy at 298.15 K (kcal/mol): -1729.597409119