Molecule SMILES: CC(=O)C1(C)OC1CO
Rotational constants A, B, C (GHz): 2.31041, 1.16238, 0.99585
Dipole moment mu (Debye): 1.112
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1293.6626
Zero-point vibrational energy (Hartree): 0.154588
Internal energy at 0 K (Hartree): -460.157724
Internal energy at 298.15 K (Hartree): -460.147176
Enthalpy at 298.15 K (Hartree): -460.146232
Free energy at 298.15 K (Hartree): -460.193809
Heat capacity at 298.15 K (cal/mol K): 36.942
Atomization energy at 0 K (kcal/mol): -1807.6181131251
Atomization energy at 298.15 K (kcal/mol): -1817.8854153831
Atomization enthalpy at 298.15 K (kcal/mol): -1828.554323401
Atomization free energy at 298.15 K (kcal/mol): -1680.4948298691