Molecule SMILES: CC1C2NC(C#N)C12C
Rotational constants A, B, C (GHz): 2.11195, 1.50004, 1.32179
Dipole moment mu (Debye): 4.8373
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1107.4389
Zero-point vibrational energy (Hartree): 0.159044
Internal energy at 0 K (Hartree): -382.040923
Internal energy at 298.15 K (Hartree): -382.031921
Enthalpy at 298.15 K (Hartree): -382.030976
Free energy at 298.15 K (Hartree): -382.074324
Heat capacity at 298.15 K (cal/mol K): 33.751
Atomization energy at 0 K (kcal/mol): -1846.8010301031
Atomization energy at 298.15 K (kcal/mol): -1858.0390887841
Atomization enthalpy at 298.15 K (kcal/mol): -1868.707369293
Atomization free energy at 298.15 K (kcal/mol): -1718.145369869