Molecule SMILES: CC(=Nc1nc[nH]n1)N
Rotational constants A, B, C (GHz): 4.72811, 1.04743, 0.8674
Dipole moment mu (Debye): 1.7847
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1278.5333
Zero-point vibrational energy (Hartree): 0.126267
Internal energy at 0 K (Hartree): -430.287244
Internal energy at 298.15 K (Hartree): -430.278806
Enthalpy at 298.15 K (Hartree): -430.277862
Free energy at 298.15 K (Hartree): -430.321486
Heat capacity at 298.15 K (cal/mol K): 30.752
Atomization energy at 0 K (kcal/mol): -1555.55716046
Atomization energy at 298.15 K (kcal/mol): -1564.481593458
Atomization enthalpy at 298.15 K (kcal/mol): -1573.371513461
Atomization free energy at 298.15 K (kcal/mol): -1446.561357196