Molecule SMILES: CCOC(C)(CO)C=O
Rotational constants A, B, C (GHz): 2.3607, 1.06212, 0.9093
Dipole moment mu (Debye): 2.7903
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1410.0548
Zero-point vibrational energy (Hartree): 0.177584
Internal energy at 0 K (Hartree): -461.359645
Internal energy at 298.15 K (Hartree): -461.348296
Enthalpy at 298.15 K (Hartree): -461.347352
Free energy at 298.15 K (Hartree): -461.396749
Heat capacity at 298.15 K (cal/mol K): 39.436
Atomization energy at 0 K (kcal/mol): -1933.9827380001
Atomization energy at 298.15 K (kcal/mol): -1945.524511037
Atomization enthalpy at 298.15 K (kcal/mol): -1957.379411065
Atomization free energy at 298.15 K (kcal/mol): -1794.1279246431