Molecule SMILES: CCC(C=O)C(=O)CC
Rotational constants A, B, C (GHz): 2.38187, 1.02233, 0.80306
Dipole moment mu (Debye): 1.7166
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1522.9171
Zero-point vibrational energy (Hartree): 0.178338
Internal energy at 0 K (Hartree): -424.266102
Internal energy at 298.15 K (Hartree): -424.255059
Enthalpy at 298.15 K (Hartree): -424.254115
Free energy at 298.15 K (Hartree): -424.303406
Heat capacity at 298.15 K (cal/mol K): 37.986
Atomization energy at 0 K (kcal/mol): -2011.9595163761
Atomization energy at 298.15 K (kcal/mol): -2023.6939346761
Atomization enthalpy at 298.15 K (kcal/mol): -2035.5488347041
Atomization free energy at 298.15 K (kcal/mol): -1872.486228491