Molecule SMILES: CC1(C)C2NC2C1C#N
Rotational constants A, B, C (GHz): 2.23286, 1.59611, 1.2782
Dipole moment mu (Debye): 5.4347
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1083.9195
Zero-point vibrational energy (Hartree): 0.158919
Internal energy at 0 K (Hartree): -382.046892
Internal energy at 298.15 K (Hartree): -382.038146
Enthalpy at 298.15 K (Hartree): -382.037202
Free energy at 298.15 K (Hartree): -382.079832
Heat capacity at 298.15 K (cal/mol K): 33.589
Atomization energy at 0 K (kcal/mol): -1850.546631324
Atomization energy at 298.15 K (kcal/mol): -1861.945332309
Atomization enthalpy at 298.15 K (kcal/mol): -1872.614240327
Atomization free energy at 298.15 K (kcal/mol): -1721.601689441