Molecule SMILES: C#Cc1cccc(=O)[nH]1
Rotational constants A, B, C (GHz): 3.38955, 1.27557, 0.92679
Dipole moment mu (Debye): 4.0019
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 1170.658
Zero-point vibrational energy (Hartree): 0.102317
Internal energy at 0 K (Hartree): -399.590545
Internal energy at 298.15 K (Hartree): -399.58316
Enthalpy at 298.15 K (Hartree): -399.582216
Free energy at 298.15 K (Hartree): -399.62244
Heat capacity at 298.15 K (cal/mol K): 28.475
Atomization energy at 0 K (kcal/mol): -1577.140960024
Atomization energy at 298.15 K (kcal/mol): -1584.950937038
Atomization enthalpy at 298.15 K (kcal/mol): -1592.654865031
Atomization free energy at 298.15 K (kcal/mol): -1481.019758913