Molecule SMILES: CNc1cnoc1C#C
Rotational constants A, B, C (GHz): 2.25886, 1.54025, 0.92605
Dipole moment mu (Debye): 4.3291
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1205.4662
Zero-point vibrational energy (Hartree): 0.111892
Internal energy at 0 K (Hartree): -416.75841
Internal energy at 298.15 K (Hartree): -416.749867
Enthalpy at 298.15 K (Hartree): -416.748922
Free energy at 298.15 K (Hartree): -416.791968
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1533.5309670511
Atomization energy at 298.15 K (kcal/mol): -1541.502213878
Atomization enthalpy at 298.15 K (kcal/mol): -1549.798510367
Atomization free energy at 298.15 K (kcal/mol): -1431.459725602