Molecule SMILES: OC1C=CC2NC12C#N
Rotational constants A, B, C (GHz): 2.66571, 1.57823, 1.25241
Dipole moment mu (Debye): 4.0401
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1002.5009
Zero-point vibrational energy (Hartree): 0.114131
Internal energy at 0 K (Hartree): -416.793104
Internal energy at 298.15 K (Hartree): -416.785669
Enthalpy at 298.15 K (Hartree): -416.784724
Free energy at 298.15 K (Hartree): -416.824978
Heat capacity at 298.15 K (cal/mol K): 28.69
Atomization energy at 0 K (kcal/mol): -1555.3017642971
Atomization energy at 298.15 K (kcal/mol): -1563.968291096
Atomization enthalpy at 298.15 K (kcal/mol): -1572.264587585
Atomization free energy at 298.15 K (kcal/mol): -1452.1737976921