Molecule SMILES: N=C1C=NON=C1C#N
Rotational constants A, B, C (GHz): 3.13875, 1.53711, 1.03181
Dipole moment mu (Debye): 4.5568
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2925
LUMO energy (Hartree): -0.1071
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1021.9159
Zero-point vibrational energy (Hartree): 0.065689
Internal energy at 0 K (Hartree): -447.651128
Internal energy at 298.15 K (Hartree): -447.644088
Enthalpy at 298.15 K (Hartree): -447.643144
Free energy at 298.15 K (Hartree): -447.683061
Heat capacity at 298.15 K (cal/mol K): 25.5
Atomization energy at 0 K (kcal/mol): -1169.344823739
Atomization energy at 298.15 K (kcal/mol): -1174.703750599
Atomization enthalpy at 298.15 K (kcal/mol): -1180.628690577
Atomization free energy at 298.15 K (kcal/mol): -1092.379589871