Molecule SMILES: CCC1=CC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 3.28429, 1.06008, 0.85009
Dipole moment mu (Debye): 5.8941
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.1415
Electronic spatial extent r2 (Bohr^2): 1346.5442
Zero-point vibrational energy (Hartree): 0.134946
Internal energy at 0 K (Hartree): -421.878735
Internal energy at 298.15 K (Hartree): -421.870011
Enthalpy at 298.15 K (Hartree): -421.869067
Free energy at 298.15 K (Hartree): -421.913038
Heat capacity at 298.15 K (cal/mol K): 31.451
Atomization energy at 0 K (kcal/mol): -1769.5684774011
Atomization energy at 298.15 K (kcal/mol): -1779.203878096
Atomization enthalpy at 298.15 K (kcal/mol): -1788.686794104
Atomization free energy at 298.15 K (kcal/mol): -1654.953958551