Molecule SMILES: C1Cn2c(nc(n2)N)N1
Rotational constants A, B, C (GHz): 4.89582, 1.30177, 1.04859
Dipole moment mu (Debye): 3.3099
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1097.9805
Zero-point vibrational energy (Hartree): 0.129442
Internal energy at 0 K (Hartree): -430.273894
Internal energy at 298.15 K (Hartree): -430.26669
Enthalpy at 298.15 K (Hartree): -430.265746
Free energy at 298.15 K (Hartree): -430.305396
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1547.17991531
Atomization energy at 298.15 K (kcal/mol): -1556.878694414
Atomization enthalpy at 298.15 K (kcal/mol): -1565.768614417
Atomization free energy at 298.15 K (kcal/mol): -1436.464737386