Molecule SMILES: CC1C2CC2N1CC#N
Rotational constants A, B, C (GHz): 3.32035, 1.18554, 1.00619
Dipole moment mu (Debye): 4.4159
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1208.6262
Zero-point vibrational energy (Hartree): 0.159184
Internal energy at 0 K (Hartree): -382.033411
Internal energy at 298.15 K (Hartree): -382.024802
Enthalpy at 298.15 K (Hartree): -382.023858
Free energy at 298.15 K (Hartree): -382.066855
Heat capacity at 298.15 K (cal/mol K): 32.513
Atomization energy at 0 K (kcal/mol): -1842.087182495
Atomization energy at 298.15 K (kcal/mol): -1853.5718522131
Atomization enthalpy at 298.15 K (kcal/mol): -1864.240760231
Atomization free energy at 298.15 K (kcal/mol): -1713.458505148