Molecule SMILES: C1C=C(C(=O)C1=O)CO
Rotational constants A, B, C (GHz): 3.32001, 1.17622, 0.87792
Dipole moment mu (Debye): 4.5321
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0912
HOMO-LUMO gap (Hartree): 0.1411
Electronic spatial extent r2 (Bohr^2): 1235.844
Zero-point vibrational energy (Hartree): 0.111373
Internal energy at 0 K (Hartree): -457.797618
Internal energy at 298.15 K (Hartree): -457.789104
Enthalpy at 298.15 K (Hartree): -457.78816
Free energy at 298.15 K (Hartree): -457.831427
Heat capacity at 298.15 K (cal/mol K): 30.23
Atomization energy at 0 K (kcal/mol): -1582.3335969991
Atomization energy at 298.15 K (kcal/mol): -1590.3230415871
Atomization enthalpy at 298.15 K (kcal/mol): -1598.6199655851
Atomization free energy at 298.15 K (kcal/mol): -1480.524026803