Molecule SMILES: CNc1cocc1C#N
Rotational constants A, B, C (GHz): 2.14957, 1.58782, 0.92036
Dipole moment mu (Debye): 3.7699
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1199.4898
Zero-point vibrational energy (Hartree): 0.113757
Internal energy at 0 K (Hartree): -416.841473
Internal energy at 298.15 K (Hartree): -416.833224
Enthalpy at 298.15 K (Hartree): -416.83228
Free energy at 298.15 K (Hartree): -416.874627
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -1585.653747118
Atomization energy at 298.15 K (kcal/mol): -1593.809481591
Atomization enthalpy at 298.15 K (kcal/mol): -1602.106405589
Atomization free energy at 298.15 K (kcal/mol): -1483.328992033