Molecule SMILES: CNC=Nc1cnco1
Rotational constants A, B, C (GHz): 6.39557, 0.81721, 0.72793
Dipole moment mu (Debye): 5.2937
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1499.4096
Zero-point vibrational energy (Hartree): 0.125139
Internal energy at 0 K (Hartree): -434.103811
Internal energy at 298.15 K (Hartree): -434.09504
Enthalpy at 298.15 K (Hartree): -434.094096
Free energy at 298.15 K (Hartree): -434.138714
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1601.326411902
Atomization energy at 298.15 K (kcal/mol): -1610.042511912
Atomization enthalpy at 298.15 K (kcal/mol): -1618.932431915
Atomization free energy at 298.15 K (kcal/mol): -1493.105582253