Molecule SMILES: CC1=CC(=O)CCC1=O
Rotational constants A, B, C (GHz): 2.78167, 1.38638, 0.95416
Dipole moment mu (Debye): 0.7376
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1191.5648
Zero-point vibrational energy (Hartree): 0.135789
Internal energy at 0 K (Hartree): -421.893078
Internal energy at 298.15 K (Hartree): -421.884694
Enthalpy at 298.15 K (Hartree): -421.88375
Free energy at 298.15 K (Hartree): -421.9264
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -1778.5688389881
Atomization energy at 298.15 K (kcal/mol): -1788.4175927431
Atomization enthalpy at 298.15 K (kcal/mol): -1797.9005087511
Atomization free energy at 298.15 K (kcal/mol): -1663.338733809