Molecule SMILES: O=CC1COC1=O
Rotational constants A, B, C (GHz): 4.84537, 2.28136, 1.76883
Dipole moment mu (Debye): 3.1806
Isotropic polarizability alpha (Bohr^3): 47.8
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 671.4939
Zero-point vibrational energy (Hartree): 0.077835
Internal energy at 0 K (Hartree): -380.417684
Internal energy at 298.15 K (Hartree): -380.411492
Enthalpy at 298.15 K (Hartree): -380.410548
Free energy at 298.15 K (Hartree): -380.448362
Heat capacity at 298.15 K (cal/mol K): 20.97
Atomization energy at 0 K (kcal/mol): -1151.9603144031
Atomization energy at 298.15 K (kcal/mol): -1157.8513688951
Atomization enthalpy at 298.15 K (kcal/mol): -1163.777563891
Atomization free energy at 298.15 K (kcal/mol): -1079.81121211