Molecule SMILES: CNCc1nc(no1)N
Rotational constants A, B, C (GHz): 4.25802, 0.93884, 0.90753
Dipole moment mu (Debye): 1.3624
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1339.9729
Zero-point vibrational energy (Hartree): 0.137245
Internal energy at 0 K (Hartree): -451.321144
Internal energy at 298.15 K (Hartree): -451.312285
Enthalpy at 298.15 K (Hartree): -451.311341
Free energy at 298.15 K (Hartree): -451.356004
Heat capacity at 298.15 K (cal/mol K): 31.818
Atomization energy at 0 K (kcal/mol): -1588.758034141
Atomization energy at 298.15 K (kcal/mol): -1598.306838594
Atomization enthalpy at 298.15 K (kcal/mol): -1607.7897546021
Atomization free energy at 298.15 K (kcal/mol): -1473.5166338