Molecule SMILES: CC1CC1NC(=N)C#N
Rotational constants A, B, C (GHz): 3.39874, 0.91116, 0.86989
Dipole moment mu (Debye): 3.0186
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1396.8941
Zero-point vibrational energy (Hartree): 0.147357
Internal energy at 0 K (Hartree): -398.131029
Internal energy at 298.15 K (Hartree): -398.121544
Enthalpy at 298.15 K (Hartree): -398.1206
Free energy at 298.15 K (Hartree): -398.166062
Heat capacity at 298.15 K (cal/mol K): 34.149
Atomization energy at 0 K (kcal/mol): -1754.739184713
Atomization energy at 298.15 K (kcal/mol): -1764.784976294
Atomization enthalpy at 298.15 K (kcal/mol): -1774.860888307
Atomization free energy at 298.15 K (kcal/mol): -1633.4849931341