Molecule SMILES: Cc1cnn(n1)CC#N
Rotational constants A, B, C (GHz): 4.02508, 0.99701, 0.90937
Dipole moment mu (Debye): 3.7187
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1287.0492
Zero-point vibrational energy (Hartree): 0.113695
Internal energy at 0 K (Hartree): -413.006679
Internal energy at 298.15 K (Hartree): -412.998294
Enthalpy at 298.15 K (Hartree): -412.99735
Free energy at 298.15 K (Hartree): -413.041472
Heat capacity at 298.15 K (cal/mol K): 28.73
Atomization energy at 0 K (kcal/mol): -1528.446889133
Atomization energy at 298.15 K (kcal/mol): -1536.516654873
Atomization enthalpy at 298.15 K (kcal/mol): -1544.813578871
Atomization free energy at 298.15 K (kcal/mol): -1426.790431133