Molecule SMILES: CCOC(C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.09703, 0.86279, 0.76767
Dipole moment mu (Debye): 1.7978
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0966
HOMO-LUMO gap (Hartree): 0.1521
Electronic spatial extent r2 (Bohr^2): 1546.938
Zero-point vibrational energy (Hartree): 0.154446
Internal energy at 0 K (Hartree): -460.171797
Internal energy at 298.15 K (Hartree): -460.161062
Enthalpy at 298.15 K (Hartree): -460.160118
Free energy at 298.15 K (Hartree): -460.20905
Heat capacity at 298.15 K (cal/mol K): 36.315
Atomization energy at 0 K (kcal/mol): -1816.4490472821
Atomization energy at 298.15 K (kcal/mol): -1826.599005357
Atomization enthalpy at 298.15 K (kcal/mol): -1837.267913375
Atomization free energy at 298.15 K (kcal/mol): -1690.058694538