Molecule SMILES: COCCOC(C)C=O
Rotational constants A, B, C (GHz): 3.82454, 0.61686, 0.5965
Dipole moment mu (Debye): 3.3509
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1943.7664
Zero-point vibrational energy (Hartree): 0.177748
Internal energy at 0 K (Hartree): -461.348241
Internal energy at 298.15 K (Hartree): -461.337032
Enthalpy at 298.15 K (Hartree): -461.336087
Free energy at 298.15 K (Hartree): -461.386619
Heat capacity at 298.15 K (cal/mol K): 37.623
Atomization energy at 0 K (kcal/mol): -1926.8266253641
Atomization energy at 298.15 K (kcal/mol): -1938.4562496611
Atomization enthalpy at 298.15 K (kcal/mol): -1950.3105221801
Atomization free energy at 298.15 K (kcal/mol): -1787.771258473