Molecule SMILES: OC12CC1C1(NC21)C#N
Rotational constants A, B, C (GHz): 3.62377, 1.20425, 1.16296
Dipole moment mu (Debye): 4.3267
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1075.4293
Zero-point vibrational energy (Hartree): 0.11215
Internal energy at 0 K (Hartree): -416.724312
Internal energy at 298.15 K (Hartree): -416.716743
Enthalpy at 298.15 K (Hartree): -416.715798
Free energy at 298.15 K (Hartree): -416.756141
Heat capacity at 298.15 K (cal/mol K): 29.701
Atomization energy at 0 K (kcal/mol): -1512.134165169
Atomization energy at 298.15 K (kcal/mol): -1520.7166057621
Atomization enthalpy at 298.15 K (kcal/mol): -1529.012902251
Atomization free energy at 298.15 K (kcal/mol): -1408.977960659