Molecule SMILES: COC1(C)COCC1=O
Rotational constants A, B, C (GHz): 2.48264, 1.4869, 1.20711
Dipole moment mu (Debye): 1.1359
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1108.5084
Zero-point vibrational energy (Hartree): 0.157287
Internal energy at 0 K (Hartree): -460.167727
Internal energy at 298.15 K (Hartree): -460.158451
Enthalpy at 298.15 K (Hartree): -460.157506
Free energy at 298.15 K (Hartree): -460.201748
Heat capacity at 298.15 K (cal/mol K): 33.965
Atomization energy at 0 K (kcal/mol): -1813.8950856521
Atomization energy at 298.15 K (kcal/mol): -1824.9605793581
Atomization enthalpy at 298.15 K (kcal/mol): -1835.6288598671
Atomization free energy at 298.15 K (kcal/mol): -1685.47662382