Molecule SMILES: CC(=O)C1=CCCC1=O
Rotational constants A, B, C (GHz): 2.70349, 1.41608, 0.94537
Dipole moment mu (Debye): 3.1178
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1207.2935
Zero-point vibrational energy (Hartree): 0.134755
Internal energy at 0 K (Hartree): -421.891835
Internal energy at 298.15 K (Hartree): -421.883085
Enthalpy at 298.15 K (Hartree): -421.88214
Free energy at 298.15 K (Hartree): -421.926378
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1777.7888453011
Atomization energy at 298.15 K (kcal/mol): -1787.4079307621
Atomization enthalpy at 298.15 K (kcal/mol): -1796.890219261
Atomization free energy at 298.15 K (kcal/mol): -1663.3249286111