Molecule SMILES: CCC1=CC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.97618, 1.19113, 0.91502
Dipole moment mu (Debye): 2.2484
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0874
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 1267.9393
Zero-point vibrational energy (Hartree): 0.13514
Internal energy at 0 K (Hartree): -421.892926
Internal energy at 298.15 K (Hartree): -421.884252
Enthalpy at 298.15 K (Hartree): -421.883307
Free energy at 298.15 K (Hartree): -421.927012
Heat capacity at 298.15 K (cal/mol K): 31.39
Atomization energy at 0 K (kcal/mol): -1778.4734576201
Atomization energy at 298.15 K (kcal/mol): -1788.1402337651
Atomization enthalpy at 298.15 K (kcal/mol): -1797.622522264
Atomization free energy at 298.15 K (kcal/mol): -1663.722769317