Molecule SMILES: CC1NC1(C)C(N)C#N
Rotational constants A, B, C (GHz): 2.99144, 1.1193, 0.9261
Dipole moment mu (Debye): 3.5217
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1314.5292
Zero-point vibrational energy (Hartree): 0.170258
Internal energy at 0 K (Hartree): -399.315303
Internal energy at 298.15 K (Hartree): -399.305122
Enthalpy at 298.15 K (Hartree): -399.304178
Free energy at 298.15 K (Hartree): -399.350318
Heat capacity at 298.15 K (cal/mol K): 37.229
Atomization energy at 0 K (kcal/mol): -1870.030158265
Atomization energy at 298.15 K (kcal/mol): -1881.41630907
Atomization enthalpy at 298.15 K (kcal/mol): -1892.678213093
Atomization free energy at 298.15 K (kcal/mol): -1735.3937097521