Molecule SMILES: CCC(=O)C1(COC1)O
Rotational constants A, B, C (GHz): 3.28608, 1.07763, 0.93156
Dipole moment mu (Debye): 2.7818
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1314.201
Zero-point vibrational energy (Hartree): 0.156049
Internal energy at 0 K (Hartree): -460.155294
Internal energy at 298.15 K (Hartree): -460.145396
Enthalpy at 298.15 K (Hartree): -460.144451
Free energy at 298.15 K (Hartree): -460.192027
Heat capacity at 298.15 K (cal/mol K): 34.982
Atomization energy at 0 K (kcal/mol): -1806.0932662551
Atomization energy at 298.15 K (kcal/mol): -1816.7684493631
Atomization enthalpy at 298.15 K (kcal/mol): -1827.4367298721
Atomization free energy at 298.15 K (kcal/mol): -1679.376608831