Molecule SMILES: OC1C=CC2NC12C#C
Rotational constants A, B, C (GHz): 2.677, 1.56297, 1.24744
Dipole moment mu (Debye): 2.3749
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1027.4
Zero-point vibrational energy (Hartree): 0.124404
Internal energy at 0 K (Hartree): -400.688111
Internal energy at 298.15 K (Hartree): -400.68031
Enthalpy at 298.15 K (Hartree): -400.679366
Free energy at 298.15 K (Hartree): -400.720155
Heat capacity at 298.15 K (cal/mol K): 30.83
Atomization energy at 0 K (kcal/mol): -1638.021883204
Atomization energy at 298.15 K (kcal/mol): -1647.3479219621
Atomization enthalpy at 298.15 K (kcal/mol): -1656.237841965
Atomization free energy at 298.15 K (kcal/mol): -1528.6232191621