Molecule SMILES: C1CN1c2c([nH]nn2)N
Rotational constants A, B, C (GHz): 3.08647, 1.40297, 1.04461
Dipole moment mu (Debye): 3.6692
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1121.3779
Zero-point vibrational energy (Hartree): 0.126558
Internal energy at 0 K (Hartree): -430.207221
Internal energy at 298.15 K (Hartree): -430.199311
Enthalpy at 298.15 K (Hartree): -430.198367
Free energy at 298.15 K (Hartree): -430.240256
Heat capacity at 298.15 K (cal/mol K): 29.517
Atomization energy at 0 K (kcal/mol): -1505.342007753
Atomization energy at 298.15 K (kcal/mol): -1514.597765503
Atomization enthalpy at 298.15 K (kcal/mol): -1523.487685506
Atomization free energy at 298.15 K (kcal/mol): -1395.588801126