Molecule SMILES: CNc1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 7.00043, 1.31462, 1.11615
Dipole moment mu (Debye): 4.1884
Isotropic polarizability alpha (Bohr^3): 60.02
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1007.9591
Zero-point vibrational energy (Hartree): 0.109035
Internal energy at 0 K (Hartree): -412.078984
Internal energy at 298.15 K (Hartree): -412.07124
Enthalpy at 298.15 K (Hartree): -412.070296
Free energy at 298.15 K (Hartree): -412.111129
Heat capacity at 298.15 K (cal/mol K): 27.542
Atomization energy at 0 K (kcal/mol): -1340.991125563
Atomization energy at 298.15 K (kcal/mol): -1348.57331681
Atomization enthalpy at 298.15 K (kcal/mol): -1356.277872312
Atomization free energy at 298.15 K (kcal/mol): -1246.544118464