Molecule SMILES: C1C=C(CO1)C=O
Rotational constants A, B, C (GHz): 7.09484, 1.8894, 1.52039
Dipole moment mu (Debye): 3.161
Isotropic polarizability alpha (Bohr^3): 58.88
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 755.3957
Zero-point vibrational energy (Hartree): 0.101697
Internal energy at 0 K (Hartree): -344.465017
Internal energy at 298.15 K (Hartree): -344.458585
Enthalpy at 298.15 K (Hartree): -344.457641
Free energy at 298.15 K (Hartree): -344.495829
Heat capacity at 298.15 K (cal/mol K): 22.14
Atomization energy at 0 K (kcal/mol): -1317.995430749
Atomization energy at 298.15 K (kcal/mol): -1325.5136160781
Atomization enthalpy at 298.15 K (kcal/mol): -1332.625803084
Atomization free energy at 298.15 K (kcal/mol): -1232.815476562