Molecule SMILES: C#CC(=O)c1cc[nH]n1
Rotational constants A, B, C (GHz): 3.69559, 1.24605, 0.93185
Dipole moment mu (Debye): 4.4792
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1153.3484
Zero-point vibrational energy (Hartree): 0.090042
Internal energy at 0 K (Hartree): -415.605359
Internal energy at 298.15 K (Hartree): -415.597771
Enthalpy at 298.15 K (Hartree): -415.596827
Free energy at 298.15 K (Hartree): -415.637996
Heat capacity at 298.15 K (cal/mol K): 27.653
Atomization energy at 0 K (kcal/mol): -1437.8327070061
Atomization energy at 298.15 K (kcal/mol): -1444.6261194401
Atomization enthalpy at 298.15 K (kcal/mol): -1451.7370514281
Atomization free energy at 298.15 K (kcal/mol): -1348.55449154