Molecule SMILES: COCC1(C)OC1C=O
Rotational constants A, B, C (GHz): 2.68373, 0.93982, 0.78827
Dipole moment mu (Debye): 2.6488
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1492.4861
Zero-point vibrational energy (Hartree): 0.154912
Internal energy at 0 K (Hartree): -460.13897
Internal energy at 298.15 K (Hartree): -460.128754
Enthalpy at 298.15 K (Hartree): -460.12781
Free energy at 298.15 K (Hartree): -460.174903
Heat capacity at 298.15 K (cal/mol K): 35.466
Atomization energy at 0 K (kcal/mol): -1795.849809339
Atomization energy at 298.15 K (kcal/mol): -1806.325444585
Atomization enthalpy at 298.15 K (kcal/mol): -1816.994352603
Atomization free energy at 298.15 K (kcal/mol): -1668.631144715