Molecule SMILES: CC1C2C3CN3C12C#N
Rotational constants A, B, C (GHz): 2.56811, 1.56614, 1.20655
Dipole moment mu (Debye): 5.4298
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1064.0748
Zero-point vibrational energy (Hartree): 0.136157
Internal energy at 0 K (Hartree): -380.78756
Internal energy at 298.15 K (Hartree): -380.779645
Enthalpy at 298.15 K (Hartree): -380.778701
Free energy at 298.15 K (Hartree): -380.819881
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1688.15608725
Atomization energy at 298.15 K (kcal/mol): -1698.2991427261
Atomization enthalpy at 298.15 K (kcal/mol): -1707.782058734
Atomization free energy at 298.15 K (kcal/mol): -1572.1936790681