Molecule SMILES: CC1C2CN1C2(C)C#N
Rotational constants A, B, C (GHz): 3.56816, 1.28424, 1.07392
Dipole moment mu (Debye): 4.5173
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1160.5627
Zero-point vibrational energy (Hartree): 0.159045
Internal energy at 0 K (Hartree): -382.002443
Internal energy at 298.15 K (Hartree): -381.993746
Enthalpy at 298.15 K (Hartree): -381.992801
Free energy at 298.15 K (Hartree): -382.035476
Heat capacity at 298.15 K (cal/mol K): 33.109
Atomization energy at 0 K (kcal/mol): -1822.6544837831
Atomization energy at 298.15 K (kcal/mol): -1834.0839327091
Atomization enthalpy at 298.15 K (kcal/mol): -1844.752213218
Atomization free energy at 298.15 K (kcal/mol): -1693.7679002371