Molecule SMILES: CC1C2NC2(C#N)C1C
Rotational constants A, B, C (GHz): 3.09061, 1.25044, 1.05628
Dipole moment mu (Debye): 3.5597
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1191.5114
Zero-point vibrational energy (Hartree): 0.159311
Internal energy at 0 K (Hartree): -382.050299
Internal energy at 298.15 K (Hartree): -382.041411
Enthalpy at 298.15 K (Hartree): -382.040467
Free energy at 298.15 K (Hartree): -382.083585
Heat capacity at 298.15 K (cal/mol K): 33.519
Atomization energy at 0 K (kcal/mol): -1852.684554487
Atomization energy at 298.15 K (kcal/mol): -1863.994149194
Atomization enthalpy at 298.15 K (kcal/mol): -1874.663057212
Atomization free energy at 298.15 K (kcal/mol): -1723.9567307181