Molecule SMILES: Cc1[nH]cc(n1)CC=O
Rotational constants A, B, C (GHz): 4.32981, 0.86324, 0.78307
Dipole moment mu (Debye): 5.138
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1455.9574
Zero-point vibrational energy (Hartree): 0.135542
Internal energy at 0 K (Hartree): -418.067972
Internal energy at 298.15 K (Hartree): -418.058947
Enthalpy at 298.15 K (Hartree): -418.058003
Free energy at 298.15 K (Hartree): -418.103494
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1727.441288195
Atomization energy at 298.15 K (kcal/mol): -1736.887181172
Atomization enthalpy at 298.15 K (kcal/mol): -1746.37009718
Atomization free energy at 298.15 K (kcal/mol): -1613.23151265