Molecule SMILES: CCC(=O)C1(C)CO1
Rotational constants A, B, C (GHz): 3.51386, 1.50026, 1.1814
Dipole moment mu (Debye): 1.6392
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1065.1469
Zero-point vibrational energy (Hartree): 0.150606
Internal energy at 0 K (Hartree): -384.947563
Internal energy at 298.15 K (Hartree): -384.93844
Enthalpy at 298.15 K (Hartree): -384.937496
Free energy at 298.15 K (Hartree): -384.981717
Heat capacity at 298.15 K (cal/mol K): 32.369
Atomization energy at 0 K (kcal/mol): -1716.2640978871
Atomization energy at 298.15 K (kcal/mol): -1726.537047726
Atomization enthalpy at 298.15 K (kcal/mol): -1736.613587248
Atomization free energy at 298.15 K (kcal/mol): -1597.312236829