Molecule SMILES: C(=O)n1nc(nn1)N
Rotational constants A, B, C (GHz): 7.75094, 1.39662, 1.18431
Dipole moment mu (Debye): 4.5489
Isotropic polarizability alpha (Bohr^3): 57.39
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 911.0504
Zero-point vibrational energy (Hartree): 0.073235
Internal energy at 0 K (Hartree): -426.895075
Internal energy at 298.15 K (Hartree): -426.888462
Enthalpy at 298.15 K (Hartree): -426.887518
Free energy at 298.15 K (Hartree): -426.925929
Heat capacity at 298.15 K (cal/mol K): 23.546
Atomization energy at 0 K (kcal/mol): -1077.325021452
Atomization energy at 298.15 K (kcal/mol): -1082.950639637
Atomization enthalpy at 298.15 K (kcal/mol): -1088.876207124
Atomization free energy at 298.15 K (kcal/mol): -1001.816235973