Molecule SMILES: CN=c1cnonc1
Rotational constants A, B, C (GHz): 5.27697, 1.56173, 1.21407
Dipole moment mu (Debye): 3.1031
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 929.5628
Zero-point vibrational energy (Hartree): 0.094665
Internal energy at 0 K (Hartree): -394.700269
Internal energy at 298.15 K (Hartree): -394.693188
Enthalpy at 298.15 K (Hartree): -394.692244
Free energy at 298.15 K (Hartree): -394.732292
Heat capacity at 298.15 K (cal/mol K): 25.077
Atomization energy at 0 K (kcal/mol): -1252.290845886
Atomization energy at 298.15 K (kcal/mol): -1259.401150365
Atomization enthalpy at 298.15 K (kcal/mol): -1266.512709862
Atomization free energy at 298.15 K (kcal/mol): -1164.760870494