Molecule SMILES: CC12NC1CC2CC#N
Rotational constants A, B, C (GHz): 3.48456, 1.01928, 0.91264
Dipole moment mu (Debye): 5.4696
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1317.5832
Zero-point vibrational energy (Hartree): 0.159596
Internal energy at 0 K (Hartree): -382.050901
Internal energy at 298.15 K (Hartree): -382.042155
Enthalpy at 298.15 K (Hartree): -382.041211
Free energy at 298.15 K (Hartree): -382.084602
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -1853.062314905
Atomization energy at 298.15 K (kcal/mol): -1864.46101589
Atomization enthalpy at 298.15 K (kcal/mol): -1875.129923908
Atomization free energy at 298.15 K (kcal/mol): -1724.5949073711