Molecule SMILES: CC#Cc1cnoc1
Rotational constants A, B, C (GHz): 9.1155, 0.97448, 0.88523
Dipole moment mu (Debye): 3.4568
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1239.0891
Zero-point vibrational energy (Hartree): 0.095363
Internal energy at 0 K (Hartree): -361.436974
Internal energy at 298.15 K (Hartree): -361.429514
Enthalpy at 298.15 K (Hartree): -361.42857
Free energy at 298.15 K (Hartree): -361.47078
Heat capacity at 298.15 K (cal/mol K): 25.468
Atomization energy at 0 K (kcal/mol): -1384.6218263331
Atomization energy at 298.15 K (kcal/mol): -1391.495559919
Atomization enthalpy at 298.15 K (kcal/mol): -1398.607119416
Atomization free energy at 298.15 K (kcal/mol): -1298.826913326