Molecule SMILES: c1c(c(co1)N)CC#N
Rotational constants A, B, C (GHz): 3.14378, 1.24712, 0.97765
Dipole moment mu (Debye): 2.2632
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1158.0072
Zero-point vibrational energy (Hartree): 0.113964
Internal energy at 0 K (Hartree): -416.842482
Internal energy at 298.15 K (Hartree): -416.834349
Enthalpy at 298.15 K (Hartree): -416.833405
Free energy at 298.15 K (Hartree): -416.875629
Heat capacity at 298.15 K (cal/mol K): 30.008
Atomization energy at 0 K (kcal/mol): -1586.2869036991
Atomization energy at 298.15 K (kcal/mol): -1594.515429216
Atomization enthalpy at 298.15 K (kcal/mol): -1602.812353214
Atomization free energy at 298.15 K (kcal/mol): -1483.957756051