Molecule SMILES: CCOC(CO)C(C)=O
Rotational constants A, B, C (GHz): 2.19585, 1.12275, 0.87727
Dipole moment mu (Debye): 2.6978
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1436.937
Zero-point vibrational energy (Hartree): 0.178619
Internal energy at 0 K (Hartree): -461.371982
Internal energy at 298.15 K (Hartree): -461.360915
Enthalpy at 298.15 K (Hartree): -461.359971
Free energy at 298.15 K (Hartree): -461.409358
Heat capacity at 298.15 K (cal/mol K): 38.441
Atomization energy at 0 K (kcal/mol): -1941.7243165331
Atomization energy at 298.15 K (kcal/mol): -1953.443047108
Atomization enthalpy at 298.15 K (kcal/mol): -1965.297947136
Atomization free energy at 298.15 K (kcal/mol): -1802.0401856241