Molecule SMILES: CC1C2C(C#N)C(C)N12
Rotational constants A, B, C (GHz): 2.13639, 1.56347, 1.39823
Dipole moment mu (Debye): 2.3161
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1064.7873
Zero-point vibrational energy (Hartree): 0.159465
Internal energy at 0 K (Hartree): -382.038831
Internal energy at 298.15 K (Hartree): -382.030038
Enthalpy at 298.15 K (Hartree): -382.029094
Free energy at 298.15 K (Hartree): -382.071984
Heat capacity at 298.15 K (cal/mol K): 33.093
Atomization energy at 0 K (kcal/mol): -1845.488281275
Atomization energy at 298.15 K (kcal/mol): -1856.8574893371
Atomization enthalpy at 298.15 K (kcal/mol): -1867.526397355
Atomization free energy at 298.15 K (kcal/mol): -1716.6769988091