Molecule SMILES: CNc1ncon1
Rotational constants A, B, C (GHz): 8.01989, 2.08471, 1.67573
Dipole moment mu (Debye): 1.8419
Isotropic polarizability alpha (Bohr^3): 51.81
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 701.4606
Zero-point vibrational energy (Hartree): 0.091707
Internal energy at 0 K (Hartree): -356.69264
Internal energy at 298.15 K (Hartree): -356.686363
Enthalpy at 298.15 K (Hartree): -356.685419
Free energy at 298.15 K (Hartree): -356.722954
Heat capacity at 298.15 K (cal/mol K): 21.761
Atomization energy at 0 K (kcal/mol): -1151.351630673
Atomization energy at 298.15 K (kcal/mol): -1158.077272135
Atomization enthalpy at 298.15 K (kcal/mol): -1164.596463136
Atomization free energy at 298.15 K (kcal/mol): -1071.876360805