Molecule SMILES: CC1C2C1C1=CN=CN21
Rotational constants A, B, C (GHz): 5.04015, 1.20408, 1.10185
Dipole moment mu (Debye): 4.2613
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1121.4517
Zero-point vibrational energy (Hartree): 0.138243
Internal energy at 0 K (Hartree): -380.840945
Internal energy at 298.15 K (Hartree): -380.833841
Enthalpy at 298.15 K (Hartree): -380.832897
Free energy at 298.15 K (Hartree): -380.872465
Heat capacity at 298.15 K (cal/mol K): 27.84
Atomization energy at 0 K (kcal/mol): -1721.655655215
Atomization energy at 298.15 K (kcal/mol): -1732.3076204901
Atomization enthalpy at 298.15 K (kcal/mol): -1741.790536498
Atomization free energy at 298.15 K (kcal/mol): -1605.1906123241