Molecule SMILES: Cc1c(c(no1)N)C#N
Rotational constants A, B, C (GHz): 2.02975, 1.90119, 0.98849
Dipole moment mu (Debye): 1.4481
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1114.97
Zero-point vibrational energy (Hartree): 0.101214
Internal energy at 0 K (Hartree): -432.892475
Internal energy at 298.15 K (Hartree): -432.884064
Enthalpy at 298.15 K (Hartree): -432.88312
Free energy at 298.15 K (Hartree): -432.925778
Heat capacity at 298.15 K (cal/mol K): 30.201
Atomization energy at 0 K (kcal/mol): -1469.053789792
Atomization energy at 298.15 K (kcal/mol): -1476.2186875541
Atomization enthalpy at 298.15 K (kcal/mol): -1483.9226155471
Atomization free energy at 298.15 K (kcal/mol): -1373.199907515