Molecule SMILES: CNc1c(nco1)N
Rotational constants A, B, C (GHz): 3.38239, 1.90642, 1.26252
Dipole moment mu (Debye): 1.6274
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 935.8353
Zero-point vibrational energy (Hartree): 0.120543
Internal energy at 0 K (Hartree): -395.997351
Internal energy at 298.15 K (Hartree): -395.989509
Enthalpy at 298.15 K (Hartree): -395.988565
Free energy at 298.15 K (Hartree): -396.029795
Heat capacity at 298.15 K (cal/mol K): 27.968
Atomization energy at 0 K (kcal/mol): -1438.36985471
Atomization energy at 298.15 K (kcal/mol): -1446.779730328
Atomization enthalpy at 298.15 K (kcal/mol): -1455.077281835
Atomization free energy at 298.15 K (kcal/mol): -1337.733098835