Molecule SMILES: CN=C1NC(C)C(=O)N1
Rotational constants A, B, C (GHz): 3.11249, 1.18737, 0.93129
Dipole moment mu (Debye): 1.1632
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1279.1206
Zero-point vibrational energy (Hartree): 0.148021
Internal energy at 0 K (Hartree): -435.327458
Internal energy at 298.15 K (Hartree): -435.318217
Enthalpy at 298.15 K (Hartree): -435.317273
Free energy at 298.15 K (Hartree): -435.361867
Heat capacity at 298.15 K (cal/mol K): 33.348
Atomization energy at 0 K (kcal/mol): -1741.324297311
Atomization energy at 298.15 K (kcal/mol): -1751.5225735791
Atomization enthalpy at 298.15 K (kcal/mol): -1761.598485592
Atomization free energy at 298.15 K (kcal/mol): -1619.422516444