Molecule SMILES: C#CC(=O)n1cccc1
Rotational constants A, B, C (GHz): 3.67394, 1.29921, 0.9598
Dipole moment mu (Debye): 2.6923
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1139.3667
Zero-point vibrational energy (Hartree): 0.101185
Internal energy at 0 K (Hartree): -399.567827
Internal energy at 298.15 K (Hartree): -399.560219
Enthalpy at 298.15 K (Hartree): -399.559275
Free energy at 298.15 K (Hartree): -399.600269
Heat capacity at 298.15 K (cal/mol K): 28.456
Atomization energy at 0 K (kcal/mol): -1562.885210562
Atomization energy at 298.15 K (kcal/mol): -1570.5552530691
Atomization enthalpy at 298.15 K (kcal/mol): -1578.259181062
Atomization free energy at 298.15 K (kcal/mol): -1467.1072568741