Molecule SMILES: CC1CC2NC(C#N)C12
Rotational constants A, B, C (GHz): 2.63684, 1.53341, 1.15343
Dipole moment mu (Debye): 4.5403
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1098.9498
Zero-point vibrational energy (Hartree): 0.16072
Internal energy at 0 K (Hartree): -382.042719
Internal energy at 298.15 K (Hartree): -382.034531
Enthalpy at 298.15 K (Hartree): -382.033586
Free energy at 298.15 K (Hartree): -382.075536
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1847.928036267
Atomization energy at 298.15 K (kcal/mol): -1859.6768872741
Atomization enthalpy at 298.15 K (kcal/mol): -1870.345167783
Atomization free energy at 298.15 K (kcal/mol): -1718.905910777