Molecule SMILES: CC1C(C#N)N2CC12C
Rotational constants A, B, C (GHz): 2.94524, 1.35879, 1.1196
Dipole moment mu (Debye): 4.2375
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1143.5083
Zero-point vibrational energy (Hartree): 0.158651
Internal energy at 0 K (Hartree): -382.049226
Internal energy at 298.15 K (Hartree): -382.040233
Enthalpy at 298.15 K (Hartree): -382.039289
Free energy at 298.15 K (Hartree): -382.082612
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -1852.01123733
Atomization energy at 298.15 K (kcal/mol): -1863.254943592
Atomization enthalpy at 298.15 K (kcal/mol): -1873.92385161
Atomization free energy at 298.15 K (kcal/mol): -1723.346164461