Molecule SMILES: CC1C2CN2C1C#N
Rotational constants A, B, C (GHz): 3.0016, 2.11405, 1.58223
Dipole moment mu (Debye): 3.912
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 845.1259
Zero-point vibrational energy (Hartree): 0.131158
Internal energy at 0 K (Hartree): -342.751413
Internal energy at 298.15 K (Hartree): -342.744038
Enthalpy at 298.15 K (Hartree): -342.743094
Free energy at 298.15 K (Hartree): -342.782957
Heat capacity at 298.15 K (cal/mol K): 27.496
Atomization energy at 0 K (kcal/mol): -1569.321570375
Atomization energy at 298.15 K (kcal/mol): -1578.914300458
Atomization enthalpy at 298.15 K (kcal/mol): -1587.80484797
Atomization free energy at 298.15 K (kcal/mol): -1461.9987061051