Molecule SMILES: CCOC1C(C)OC1=O
Rotational constants A, B, C (GHz): 2.42598, 1.18158, 0.87766
Dipole moment mu (Debye): 3.5059
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1366.2017
Zero-point vibrational energy (Hartree): 0.157149
Internal energy at 0 K (Hartree): -460.186509
Internal energy at 298.15 K (Hartree): -460.176828
Enthalpy at 298.15 K (Hartree): -460.175884
Free energy at 298.15 K (Hartree): -460.221919
Heat capacity at 298.15 K (cal/mol K): 33.981
Atomization energy at 0 K (kcal/mol): -1825.6809596901
Atomization energy at 298.15 K (kcal/mol): -1836.492312251
Atomization enthalpy at 298.15 K (kcal/mol): -1847.161220269
Atomization free energy at 298.15 K (kcal/mol): -1698.134107859