Molecule SMILES: c1c(n(nn1)C=O)N
Rotational constants A, B, C (GHz): 3.50254, 2.10556, 1.31891
Dipole moment mu (Debye): 6.6687
Isotropic polarizability alpha (Bohr^3): 59.48
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 838.3447
Zero-point vibrational energy (Hartree): 0.084768
Internal energy at 0 K (Hartree): -410.839977
Internal energy at 298.15 K (Hartree): -410.833116
Enthalpy at 298.15 K (Hartree): -410.832172
Free energy at 298.15 K (Hartree): -410.871129
Heat capacity at 298.15 K (cal/mol K): 24.567
Atomization energy at 0 K (kcal/mol): -1191.354701914
Atomization energy at 298.15 K (kcal/mol): -1197.71387812
Atomization enthalpy at 298.15 K (kcal/mol): -1204.232441612
Atomization free energy at 298.15 K (kcal/mol): -1109.65554015