Molecule SMILES: CNc1nc(=O)[nH]nn1
Rotational constants A, B, C (GHz): 4.01956, 1.21306, 0.93735
Dipole moment mu (Debye): 3.8742
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1174.7158
Zero-point vibrational energy (Hartree): 0.102603
Internal energy at 0 K (Hartree): -466.200002
Internal energy at 298.15 K (Hartree): -466.192004
Enthalpy at 298.15 K (Hartree): -466.191059
Free energy at 298.15 K (Hartree): -466.233549
Heat capacity at 298.15 K (cal/mol K): 28.051
Atomization energy at 0 K (kcal/mol): -1364.478787433
Atomization energy at 298.15 K (kcal/mol): -1371.901591394
Atomization enthalpy at 298.15 K (kcal/mol): -1379.604891878
Atomization free energy at 298.15 K (kcal/mol): -1268.161803514