Molecule SMILES: CC1C(C#N)C2CN1C2
Rotational constants A, B, C (GHz): 2.73152, 1.59661, 1.26398
Dipole moment mu (Debye): 3.4097
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1042.3256
Zero-point vibrational energy (Hartree): 0.161746
Internal energy at 0 K (Hartree): -382.05454
Internal energy at 298.15 K (Hartree): -382.046812
Enthalpy at 298.15 K (Hartree): -382.045868
Free energy at 298.15 K (Hartree): -382.086598
Heat capacity at 298.15 K (cal/mol K): 30.437
Atomization energy at 0 K (kcal/mol): -1855.345820156
Atomization energy at 298.15 K (kcal/mol): -1867.3833253031
Atomization enthalpy at 298.15 K (kcal/mol): -1878.052233321
Atomization free energy at 298.15 K (kcal/mol): -1725.847415335