Molecule SMILES: CCC(=O)C1CC(=O)C1
Rotational constants A, B, C (GHz): 5.07078, 0.77591, 0.74419
Dipole moment mu (Debye): 3.6573
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1560.7135
Zero-point vibrational energy (Hartree): 0.156421
Internal energy at 0 K (Hartree): -423.060977
Internal energy at 298.15 K (Hartree): -423.05139
Enthalpy at 298.15 K (Hartree): -423.050446
Free energy at 298.15 K (Hartree): -423.097095
Heat capacity at 298.15 K (cal/mol K): 34.078
Atomization energy at 0 K (kcal/mol): -1883.5843526651
Atomization energy at 298.15 K (kcal/mol): -1894.4553185811
Atomization enthalpy at 298.15 K (kcal/mol): -1905.124226599
Atomization free energy at 298.15 K (kcal/mol): -1756.7378008781