Molecule SMILES: CNc1nc(on1)NC
Rotational constants A, B, C (GHz): 6.54152, 0.88075, 0.78591
Dipole moment mu (Debye): 2.4091
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1451.7354
Zero-point vibrational energy (Hartree): 0.136731
Internal energy at 0 K (Hartree): -451.332231
Internal energy at 298.15 K (Hartree): -451.322931
Enthalpy at 298.15 K (Hartree): -451.321986
Free energy at 298.15 K (Hartree): -451.366691
Heat capacity at 298.15 K (cal/mol K): 32.426
Atomization energy at 0 K (kcal/mol): -1595.715226424
Atomization energy at 298.15 K (kcal/mol): -1604.987299408
Atomization enthalpy at 298.15 K (kcal/mol): -1614.469587907
Atomization free energy at 298.15 K (kcal/mol): -1480.222822483