Molecule SMILES: CNc1conc1C#C
Rotational constants A, B, C (GHz): 2.17475, 1.60003, 0.92993
Dipole moment mu (Debye): 4.2142
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1197.9816
Zero-point vibrational energy (Hartree): 0.111911
Internal energy at 0 K (Hartree): -416.755702
Internal energy at 298.15 K (Hartree): -416.747253
Enthalpy at 298.15 K (Hartree): -416.746308
Free energy at 298.15 K (Hartree): -416.788988
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1531.831672679
Atomization energy at 298.15 K (kcal/mol): -1539.861905352
Atomization enthalpy at 298.15 K (kcal/mol): -1548.158201841
Atomization free energy at 298.15 K (kcal/mol): -1429.589748782