Molecule SMILES: c1c(nnnn1)CC#N
Rotational constants A, B, C (GHz): 4.79671, 1.09497, 0.89636
Dipole moment mu (Debye): 2.5765
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.1098
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 1162.4825
Zero-point vibrational energy (Hartree): 0.076911
Internal energy at 0 K (Hartree): -427.799905
Internal energy at 298.15 K (Hartree): -427.792441
Enthalpy at 298.15 K (Hartree): -427.791497
Free energy at 298.15 K (Hartree): -427.833527
Heat capacity at 298.15 K (cal/mol K): 25.729
Atomization energy at 0 K (kcal/mol): -1250.432791737
Atomization energy at 298.15 K (kcal/mol): -1256.414207525
Atomization enthalpy at 298.15 K (kcal/mol): -1262.932143508
Atomization free energy at 298.15 K (kcal/mol): -1167.789856437