Molecule SMILES: Cc1cnoc1C#C
Rotational constants A, B, C (GHz): 3.43827, 1.98359, 1.26779
Dipole moment mu (Debye): 3.3156
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 897.2933
Zero-point vibrational energy (Hartree): 0.094632
Internal energy at 0 K (Hartree): -361.431673
Internal energy at 298.15 K (Hartree): -361.424366
Enthalpy at 298.15 K (Hartree): -361.423422
Free energy at 298.15 K (Hartree): -361.46347
Heat capacity at 298.15 K (cal/mol K): 26.31
Atomization energy at 0 K (kcal/mol): -1381.295401124
Atomization energy at 298.15 K (kcal/mol): -1388.2651435871
Atomization enthalpy at 298.15 K (kcal/mol): -1395.376703084
Atomization free energy at 298.15 K (kcal/mol): -1294.239822536