Molecule SMILES: CC(O)C1=C(O)C=CO1
Rotational constants A, B, C (GHz): 2.54696, 1.31939, 1.05149
Dipole moment mu (Debye): 2.8362
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1182.2815
Zero-point vibrational energy (Hartree): 0.134604
Internal energy at 0 K (Hartree): -458.982852
Internal energy at 298.15 K (Hartree): -458.973659
Enthalpy at 298.15 K (Hartree): -458.972715
Free energy at 298.15 K (Hartree): -459.017218
Heat capacity at 298.15 K (cal/mol K): 33.442
Atomization energy at 0 K (kcal/mol): -1698.2269791911
Atomization energy at 298.15 K (kcal/mol): -1707.567450656
Atomization enthalpy at 298.15 K (kcal/mol): -1717.050366664
Atomization free energy at 298.15 K (kcal/mol): -1583.395969736