Molecule SMILES: CNC(=O)NC
Rotational constants A, B, C (GHz): 9.81743, 2.15461, 1.81196
Dipole moment mu (Debye): 3.5856
Isotropic polarizability alpha (Bohr^3): 51.35
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 689.1369
Zero-point vibrational energy (Hartree): 0.119461
Internal energy at 0 K (Hartree): -303.787203
Internal energy at 298.15 K (Hartree): -303.779425
Enthalpy at 298.15 K (Hartree): -303.778481
Free energy at 298.15 K (Hartree): -303.819322
Heat capacity at 298.15 K (cal/mol K): 25.314
Atomization energy at 0 K (kcal/mol): -1262.800366618
Atomization energy at 298.15 K (kcal/mol): -1270.361222559
Atomization enthalpy at 298.15 K (kcal/mol): -1278.067033079
Atomization free energy at 298.15 K (kcal/mol): -1173.836533161