Molecule SMILES: Cc1c(onn1)C#N
Rotational constants A, B, C (GHz): 3.57019, 1.99555, 1.29033
Dipole moment mu (Debye): 2.658
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2946
LUMO energy (Hartree): -0.0898
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 850.7046
Zero-point vibrational energy (Hartree): 0.071722
Internal energy at 0 K (Hartree): -393.572742
Internal energy at 298.15 K (Hartree): -393.565883
Enthalpy at 298.15 K (Hartree): -393.564939
Free energy at 298.15 K (Hartree): -393.604221
Heat capacity at 298.15 K (cal/mol K): 23.721
Atomization energy at 0 K (kcal/mol): -1172.609125557
Atomization energy at 298.15 K (kcal/mol): -1178.081631546
Atomization enthalpy at 298.15 K (kcal/mol): -1184.007199033
Atomization free energy at 298.15 K (kcal/mol): -1098.108747041