Molecule SMILES: CC(C=O)C1CCC1=O
Rotational constants A, B, C (GHz): 2.73058, 1.16024, 0.85945
Dipole moment mu (Debye): 3.9854
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1334.2548
Zero-point vibrational energy (Hartree): 0.156549
Internal energy at 0 K (Hartree): -423.048115
Internal energy at 298.15 K (Hartree): -423.038599
Enthalpy at 298.15 K (Hartree): -423.037655
Free energy at 298.15 K (Hartree): -423.083266
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -1875.5133319071
Atomization energy at 298.15 K (kcal/mol): -1886.428850962
Atomization enthalpy at 298.15 K (kcal/mol): -1897.09775898
Atomization free energy at 298.15 K (kcal/mol): -1748.059978917