Molecule SMILES: CC1C2C(C#N)C1N2C
Rotational constants A, B, C (GHz): 2.67441, 1.4039, 1.03963
Dipole moment mu (Debye): 3.3071
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1186.3151
Zero-point vibrational energy (Hartree): 0.158815
Internal energy at 0 K (Hartree): -382.002494
Internal energy at 298.15 K (Hartree): -381.993831
Enthalpy at 298.15 K (Hartree): -381.992887
Free energy at 298.15 K (Hartree): -382.035473
Heat capacity at 298.15 K (cal/mol K): 32.936
Atomization energy at 0 K (kcal/mol): -1822.686486742
Atomization energy at 298.15 K (kcal/mol): -1834.1372709741
Atomization enthalpy at 298.15 K (kcal/mol): -1844.806178992
Atomization free energy at 298.15 K (kcal/mol): -1693.7660177101