Molecule SMILES: CC(=O)C1OC1C1CO1
Rotational constants A, B, C (GHz): 2.95197, 1.01038, 0.94002
Dipole moment mu (Debye): 1.1731
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1301.8214
Zero-point vibrational energy (Hartree): 0.132708
Internal energy at 0 K (Hartree): -458.927864
Internal energy at 298.15 K (Hartree): -458.918696
Enthalpy at 298.15 K (Hartree): -458.917752
Free energy at 298.15 K (Hartree): -458.963389
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1663.7215142991
Atomization energy at 298.15 K (kcal/mol): -1673.0776734891
Atomization enthalpy at 298.15 K (kcal/mol): -1682.5605894971
Atomization free energy at 298.15 K (kcal/mol): -1549.617787775