Molecule SMILES: CC(C)(O)C1(CO1)C=O
Rotational constants A, B, C (GHz): 1.96875, 1.71436, 1.24198
Dipole moment mu (Debye): 1.4891
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1093.2194
Zero-point vibrational energy (Hartree): 0.155281
Internal energy at 0 K (Hartree): -460.156343
Internal energy at 298.15 K (Hartree): -460.146643
Enthalpy at 298.15 K (Hartree): -460.145699
Free energy at 298.15 K (Hartree): -460.190183
Heat capacity at 298.15 K (cal/mol K): 36.482
Atomization energy at 0 K (kcal/mol): -1806.7515231961
Atomization energy at 298.15 K (kcal/mol): -1817.550953086
Atomization enthalpy at 298.15 K (kcal/mol): -1828.219861104
Atomization free energy at 298.15 K (kcal/mol): -1678.219482235