Molecule SMILES: Cc1cnnn1CC#N
Rotational constants A, B, C (GHz): 3.04073, 1.31893, 1.03106
Dipole moment mu (Debye): 3.9523
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1124.9343
Zero-point vibrational energy (Hartree): 0.113426
Internal energy at 0 K (Hartree): -412.999332
Internal energy at 298.15 K (Hartree): -412.991117
Enthalpy at 298.15 K (Hartree): -412.990173
Free energy at 298.15 K (Hartree): -413.032975
Heat capacity at 298.15 K (cal/mol K): 28.821
Atomization energy at 0 K (kcal/mol): -1523.83658051
Atomization energy at 298.15 K (kcal/mol): -1532.01302278
Atomization enthalpy at 298.15 K (kcal/mol): -1540.3099467781
Atomization free energy at 298.15 K (kcal/mol): -1421.4584871601