Molecule SMILES: Cc1c[nH]c(n1)CC#N
Rotational constants A, B, C (GHz): 5.81822, 0.91234, 0.79644
Dipole moment mu (Debye): 1.5046
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1382.0825
Zero-point vibrational energy (Hartree): 0.125292
Internal energy at 0 K (Hartree): -396.995426
Internal energy at 298.15 K (Hartree): -396.986796
Enthalpy at 298.15 K (Hartree): -396.985851
Free energy at 298.15 K (Hartree): -397.031167
Heat capacity at 298.15 K (cal/mol K): 30.493
Atomization energy at 0 K (kcal/mol): -1669.9897017
Atomization energy at 298.15 K (kcal/mol): -1678.7949079881
Atomization enthalpy at 298.15 K (kcal/mol): -1687.684200482
Atomization free energy at 298.15 K (kcal/mol): -1562.550748265