Molecule SMILES: OC12CC1(NC2)C#N
Rotational constants A, B, C (GHz): 3.32385, 1.84372, 1.509
Dipole moment mu (Debye): 4.1549
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 848.9048
Zero-point vibrational energy (Hartree): 0.107253
Internal energy at 0 K (Hartree): -378.677729
Internal energy at 298.15 K (Hartree): -378.670349
Enthalpy at 298.15 K (Hartree): -378.669404
Free energy at 298.15 K (Hartree): -378.709361
Heat capacity at 298.15 K (cal/mol K): 27.247
Atomization energy at 0 K (kcal/mol): -1386.75096437
Atomization energy at 298.15 K (kcal/mol): -1394.562823911
Atomization enthalpy at 298.15 K (kcal/mol): -1402.266751904
Atomization free energy at 298.15 K (kcal/mol): -1292.598258992