Molecule SMILES: c1c(onn1)CC#N
Rotational constants A, B, C (GHz): 6.09587, 1.30271, 1.20057
Dipole moment mu (Debye): 4.449
Isotropic polarizability alpha (Bohr^3): 56.77
HOMO energy (Hartree): -0.2968
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 933.5945
Zero-point vibrational energy (Hartree): 0.072288
Internal energy at 0 K (Hartree): -393.56648
Internal energy at 298.15 K (Hartree): -393.559833
Enthalpy at 298.15 K (Hartree): -393.558888
Free energy at 298.15 K (Hartree): -393.59844
Heat capacity at 298.15 K (cal/mol K): 22.85
Atomization energy at 0 K (kcal/mol): -1168.679664199
Atomization energy at 298.15 K (kcal/mol): -1174.2852020961
Atomization enthalpy at 298.15 K (kcal/mol): -1180.210142074
Atomization free energy at 298.15 K (kcal/mol): -1094.481117512