Molecule SMILES: CC1=C(COC1=O)C=O
Rotational constants A, B, C (GHz): 3.08755, 1.2723, 0.91117
Dipole moment mu (Debye): 2.4971
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0978
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1194.1402
Zero-point vibrational energy (Hartree): 0.111582
Internal energy at 0 K (Hartree): -457.831077
Internal energy at 298.15 K (Hartree): -457.82267
Enthalpy at 298.15 K (Hartree): -457.821726
Free energy at 298.15 K (Hartree): -457.864629
Heat capacity at 298.15 K (cal/mol K): 29.476
Atomization energy at 0 K (kcal/mol): -1603.3294206301
Atomization energy at 298.15 K (kcal/mol): -1611.386008681
Atomization enthalpy at 298.15 K (kcal/mol): -1619.6829326791
Atomization free energy at 298.15 K (kcal/mol): -1501.358580621