Molecule SMILES: C#Cc1ccno1
Rotational constants A, B, C (GHz): 9.76796, 2.00898, 1.66628
Dipole moment mu (Debye): 2.9145
Isotropic polarizability alpha (Bohr^3): 58.81
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 675.6484
Zero-point vibrational energy (Hartree): 0.067023
Internal energy at 0 K (Hartree): -322.135917
Internal energy at 298.15 K (Hartree): -322.130368
Enthalpy at 298.15 K (Hartree): -322.129423
Free energy at 298.15 K (Hartree): -322.165183
Heat capacity at 298.15 K (cal/mol K): 20.275
Atomization energy at 0 K (kcal/mol): -1099.8965201821
Atomization energy at 298.15 K (kcal/mol): -1105.303137726
Atomization enthalpy at 298.15 K (kcal/mol): -1110.635709208
Atomization free energy at 298.15 K (kcal/mol): -1033.7507964921