Molecule SMILES: CCC(=O)c1cc[nH]n1
Rotational constants A, B, C (GHz): 4.4801, 1.00405, 0.82849
Dipole moment mu (Debye): 4.1498
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1360.6919
Zero-point vibrational energy (Hartree): 0.136868
Internal energy at 0 K (Hartree): -418.057523
Internal energy at 298.15 K (Hartree): -418.048959
Enthalpy at 298.15 K (Hartree): -418.048015
Free energy at 298.15 K (Hartree): -418.09178
Heat capacity at 298.15 K (cal/mol K): 30.695
Atomization energy at 0 K (kcal/mol): -1720.884446654
Atomization energy at 298.15 K (kcal/mol): -1730.61962128
Atomization enthalpy at 298.15 K (kcal/mol): -1740.1025372881
Atomization free energy at 298.15 K (kcal/mol): -1605.8808722241