Molecule SMILES: COCC1COCC1=O
Rotational constants A, B, C (GHz): 3.12644, 0.98015, 0.77821
Dipole moment mu (Debye): 1.6346
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1460.3731
Zero-point vibrational energy (Hartree): 0.158016
Internal energy at 0 K (Hartree): -460.167856
Internal energy at 298.15 K (Hartree): -460.158591
Enthalpy at 298.15 K (Hartree): -460.157647
Free energy at 298.15 K (Hartree): -460.202993
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -1813.976034313
Atomization energy at 298.15 K (kcal/mol): -1825.0484306181
Atomization enthalpy at 298.15 K (kcal/mol): -1835.717338636
Atomization free energy at 298.15 K (kcal/mol): -1686.2578725251