Molecule SMILES: CC12C3NC3C1C2C#N
Rotational constants A, B, C (GHz): 2.50475, 1.66799, 1.26177
Dipole moment mu (Debye): 5.9369
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1034.247
Zero-point vibrational energy (Hartree): 0.135878
Internal energy at 0 K (Hartree): -380.795215
Internal energy at 298.15 K (Hartree): -380.787366
Enthalpy at 298.15 K (Hartree): -380.786422
Free energy at 298.15 K (Hartree): -380.827265
Heat capacity at 298.15 K (cal/mol K): 30.61
Atomization energy at 0 K (kcal/mol): -1692.959668645
Atomization energy at 298.15 K (kcal/mol): -1703.1441397151
Atomization enthalpy at 298.15 K (kcal/mol): -1712.627055723
Atomization free energy at 298.15 K (kcal/mol): -1576.827205524