Molecule SMILES: NC1(CC=CC1)C#N
Rotational constants A, B, C (GHz): 3.12258, 1.80311, 1.63101
Dipole moment mu (Debye): 2.9054
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 867.8156
Zero-point vibrational energy (Hartree): 0.132065
Internal energy at 0 K (Hartree): -342.803719
Internal energy at 298.15 K (Hartree): -342.796171
Enthalpy at 298.15 K (Hartree): -342.795227
Free energy at 298.15 K (Hartree): -342.835857
Heat capacity at 298.15 K (cal/mol K): 28.34
Atomization energy at 0 K (kcal/mol): -1602.144056129
Atomization energy at 298.15 K (kcal/mol): -1611.6282271551
Atomization enthalpy at 298.15 K (kcal/mol): -1620.518774667
Atomization free energy at 298.15 K (kcal/mol): -1495.193932205