Molecule SMILES: CCc1[nH]ccc(=O)n1
Rotational constants A, B, C (GHz): 2.81657, 1.34719, 0.92162
Dipole moment mu (Debye): 7.2928
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1239.7482
Zero-point vibrational energy (Hartree): 0.137398
Internal energy at 0 K (Hartree): -418.07751
Internal energy at 298.15 K (Hartree): -418.069164
Enthalpy at 298.15 K (Hartree): -418.06822
Free energy at 298.15 K (Hartree): -418.111269
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -1733.4264690371
Atomization energy at 298.15 K (kcal/mol): -1743.298440625
Atomization enthalpy at 298.15 K (kcal/mol): -1752.781356633
Atomization free energy at 298.15 K (kcal/mol): -1618.110395125