Molecule SMILES: O=COCC1CC1C=O
Rotational constants A, B, C (GHz): 2.75176, 1.08891, 0.89128
Dipole moment mu (Debye): 4.7068
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1299.7723
Zero-point vibrational energy (Hartree): 0.134047
Internal energy at 0 K (Hartree): -458.980007
Internal energy at 298.15 K (Hartree): -458.970856
Enthalpy at 298.15 K (Hartree): -458.969912
Free energy at 298.15 K (Hartree): -459.01546
Heat capacity at 298.15 K (cal/mol K): 31.589
Atomization energy at 0 K (kcal/mol): -1696.4417160861
Atomization energy at 298.15 K (kcal/mol): -1705.8085429291
Atomization enthalpy at 298.15 K (kcal/mol): -1715.291458937
Atomization free energy at 298.15 K (kcal/mol): -1582.2928089141