Molecule SMILES: OC1C=C(CC1=O)C=O
Rotational constants A, B, C (GHz): 3.57605, 1.07513, 0.85778
Dipole moment mu (Debye): 1.9196
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0768
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1261.0624
Zero-point vibrational energy (Hartree): 0.110898
Internal energy at 0 K (Hartree): -457.797766
Internal energy at 298.15 K (Hartree): -457.789497
Enthalpy at 298.15 K (Hartree): -457.788553
Free energy at 298.15 K (Hartree): -457.831097
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1582.4264683311
Atomization energy at 298.15 K (kcal/mol): -1590.569652624
Atomization enthalpy at 298.15 K (kcal/mol): -1598.866576622
Atomization free energy at 298.15 K (kcal/mol): -1480.3169488331