Molecule SMILES: Cc1cnoc1CC#C
Rotational constants A, B, C (GHz): 3.02526, 1.24648, 0.9524
Dipole moment mu (Debye): 3.0267
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1207.7683
Zero-point vibrational energy (Hartree): 0.122867
Internal energy at 0 K (Hartree): -400.715787
Internal energy at 298.15 K (Hartree): -400.707033
Enthalpy at 298.15 K (Hartree): -400.706089
Free energy at 298.15 K (Hartree): -400.750219
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1655.388822288
Atomization energy at 298.15 K (kcal/mol): -1664.1168449691
Atomization enthalpy at 298.15 K (kcal/mol): -1673.006764972
Atomization free energy at 298.15 K (kcal/mol): -1547.4886497381