Molecule SMILES: Cc1cc[nH]c1C#N
Rotational constants A, B, C (GHz): 3.38562, 1.97019, 1.25512
Dipole moment mu (Debye): 4.2888
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 910.3682
Zero-point vibrational energy (Hartree): 0.109026
Internal energy at 0 K (Hartree): -341.649244
Internal energy at 298.15 K (Hartree): -341.641917
Enthalpy at 298.15 K (Hartree): -341.640973
Free energy at 298.15 K (Hartree): -341.681062
Heat capacity at 298.15 K (cal/mol K): 26.566
Atomization energy at 0 K (kcal/mol): -1505.552223268
Atomization energy at 298.15 K (kcal/mol): -1513.397968295
Atomization enthalpy at 298.15 K (kcal/mol): -1521.102523797
Atomization free energy at 298.15 K (kcal/mol): -1411.772258236