Molecule SMILES: Cn1c(c(nn1)N)C=O
Rotational constants A, B, C (GHz): 2.4203, 1.73729, 1.01841
Dipole moment mu (Debye): 2.2328
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1096.2676
Zero-point vibrational energy (Hartree): 0.113274
Internal energy at 0 K (Hartree): -450.143517
Internal energy at 298.15 K (Hartree): -450.135151
Enthalpy at 298.15 K (Hartree): -450.134207
Free energy at 298.15 K (Hartree): -450.176411
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1477.638112912
Atomization energy at 298.15 K (kcal/mol): -1485.719173814
Atomization enthalpy at 298.15 K (kcal/mol): -1494.016097812
Atomization free energy at 298.15 K (kcal/mol): -1374.533991649