Molecule SMILES: CC#Cc1ccno1
Rotational constants A, B, C (GHz): 9.19412, 1.01572, 0.91993
Dipole moment mu (Debye): 3.5934
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1207.1137
Zero-point vibrational energy (Hartree): 0.09532
Internal energy at 0 K (Hartree): -361.438662
Internal energy at 298.15 K (Hartree): -361.431204
Enthalpy at 298.15 K (Hartree): -361.430259
Free energy at 298.15 K (Hartree): -361.473714
Heat capacity at 298.15 K (cal/mol K): 25.364
Atomization energy at 0 K (kcal/mol): -1385.6810615251
Atomization energy at 298.15 K (kcal/mol): -1392.5560501291
Atomization enthalpy at 298.15 K (kcal/mol): -1399.666982117
Atomization free energy at 298.15 K (kcal/mol): -1300.6680247321