Molecule SMILES: COC(=O)C=O
Rotational constants A, B, C (GHz): 10.36953, 2.31178, 1.91314
Dipole moment mu (Debye): 3.7746
Isotropic polarizability alpha (Bohr^3): 40.92
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0862
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 600.9282
Zero-point vibrational energy (Hartree): 0.070937
Internal energy at 0 K (Hartree): -342.329232
Internal energy at 298.15 K (Hartree): -342.322736
Enthalpy at 298.15 K (Hartree): -342.321792
Free energy at 298.15 K (Hartree): -342.359811
Heat capacity at 298.15 K (cal/mol K): 20.46
Atomization energy at 0 K (kcal/mol): -1000.303939283
Atomization energy at 298.15 K (kcal/mol): -1005.115050786
Atomization enthalpy at 298.15 K (kcal/mol): -1010.448877286
Atomization free energy at 298.15 K (kcal/mol): -937.219832004