Molecule SMILES: CC1=CNC(=O)NC1
Rotational constants A, B, C (GHz): 5.13883, 1.50498, 1.18246
Dipole moment mu (Debye): 3.5039
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 987.1215
Zero-point vibrational energy (Hartree): 0.132313
Internal energy at 0 K (Hartree): -379.984371
Internal energy at 298.15 K (Hartree): -379.976516
Enthalpy at 298.15 K (Hartree): -379.975572
Free energy at 298.15 K (Hartree): -380.017127
Heat capacity at 298.15 K (cal/mol K): 28.509
Atomization energy at 0 K (kcal/mol): -1578.828959234
Atomization energy at 298.15 K (kcal/mol): -1588.119857488
Atomization enthalpy at 298.15 K (kcal/mol): -1597.010405
Atomization free energy at 298.15 K (kcal/mol): -1472.0106122