Molecule SMILES: CNC(=O)n1nnnn1
Rotational constants A, B, C (GHz): 4.66875, 1.13157, 0.9161
Dipole moment mu (Debye): 5.3803
Isotropic polarizability alpha (Bohr^3): 62.14
HOMO energy (Hartree): -0.2974
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1183.2898
Zero-point vibrational energy (Hartree): 0.089257
Internal energy at 0 K (Hartree): -482.216873
Internal energy at 298.15 K (Hartree): -482.208833
Enthalpy at 298.15 K (Hartree): -482.207889
Free energy at 298.15 K (Hartree): -482.250794
Heat capacity at 298.15 K (cal/mol K): 26.895
Atomization energy at 0 K (kcal/mol): -1226.461320428
Atomization energy at 298.15 K (kcal/mol): -1232.968588758
Atomization enthalpy at 298.15 K (kcal/mol): -1240.079520746
Atomization free energy at 298.15 K (kcal/mol): -1136.756398842