Molecule SMILES: CC1C2C(CC#N)CN12
Rotational constants A, B, C (GHz): 3.43013, 1.00076, 0.92925
Dipole moment mu (Debye): 3.7458
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1310.852
Zero-point vibrational energy (Hartree): 0.15996
Internal energy at 0 K (Hartree): -382.036883
Internal energy at 298.15 K (Hartree): -382.028239
Enthalpy at 298.15 K (Hartree): -382.027294
Free energy at 298.15 K (Hartree): -382.070725
Heat capacity at 298.15 K (cal/mol K): 32.253
Atomization energy at 0 K (kcal/mol): -1844.2658937431
Atomization energy at 298.15 K (kcal/mol): -1855.7286006461
Atomization enthalpy at 298.15 K (kcal/mol): -1866.396881155
Atomization free energy at 298.15 K (kcal/mol): -1715.8869649781