Molecule SMILES: CC1(O)COC(=O)C=C1
Rotational constants A, B, C (GHz): 3.4448, 1.23582, 1.11902
Dipole moment mu (Debye): 5.5207
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1123.7094
Zero-point vibrational energy (Hartree): 0.135123
Internal energy at 0 K (Hartree): -459.003666
Internal energy at 298.15 K (Hartree): -458.995142
Enthalpy at 298.15 K (Hartree): -458.994198
Free energy at 298.15 K (Hartree): -459.036621
Heat capacity at 298.15 K (cal/mol K): 32.161
Atomization energy at 0 K (kcal/mol): -1711.2879515171
Atomization energy at 298.15 K (kcal/mol): -1721.048226503
Atomization enthalpy at 298.15 K (kcal/mol): -1730.531142511
Atomization free energy at 298.15 K (kcal/mol): -1595.571526863