Molecule SMILES: CCC(=O)C1CCC1=O
Rotational constants A, B, C (GHz): 2.88003, 1.12924, 0.89784
Dipole moment mu (Debye): 2.164
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1342.5931
Zero-point vibrational energy (Hartree): 0.156603
Internal energy at 0 K (Hartree): -423.063559
Internal energy at 298.15 K (Hartree): -423.053967
Enthalpy at 298.15 K (Hartree): -423.053023
Free energy at 298.15 K (Hartree): -423.099315
Heat capacity at 298.15 K (cal/mol K): 33.984
Atomization energy at 0 K (kcal/mol): -1885.2045809031
Atomization energy at 298.15 K (kcal/mol): -1896.072409274
Atomization enthalpy at 298.15 K (kcal/mol): -1906.741317292
Atomization free energy at 298.15 K (kcal/mol): -1758.130870858