Molecule SMILES: COCC1OC(C)C1=O
Rotational constants A, B, C (GHz): 3.08608, 0.89441, 0.78655
Dipole moment mu (Debye): 1.0661
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1522.6393
Zero-point vibrational energy (Hartree): 0.155926
Internal energy at 0 K (Hartree): -460.14853
Internal energy at 298.15 K (Hartree): -460.138609
Enthalpy at 298.15 K (Hartree): -460.137665
Free energy at 298.15 K (Hartree): -460.184407
Heat capacity at 298.15 K (cal/mol K): 34.362
Atomization energy at 0 K (kcal/mol): -1801.8487953791
Atomization energy at 298.15 K (kcal/mol): -1812.50954578
Atomization enthalpy at 298.15 K (kcal/mol): -1823.178453798
Atomization free energy at 298.15 K (kcal/mol): -1674.594990251