Molecule SMILES: C1C=C(CC(=O)O1)C=O
Rotational constants A, B, C (GHz): 3.01021, 1.22507, 0.88002
Dipole moment mu (Debye): 4.8018
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1222.6502
Zero-point vibrational energy (Hartree): 0.111986
Internal energy at 0 K (Hartree): -457.8178
Internal energy at 298.15 K (Hartree): -457.809676
Enthalpy at 298.15 K (Hartree): -457.808732
Free energy at 298.15 K (Hartree): -457.852282
Heat capacity at 298.15 K (cal/mol K): 28.512
Atomization energy at 0 K (kcal/mol): -1594.9979836371
Atomization energy at 298.15 K (kcal/mol): -1603.2321567351
Atomization enthalpy at 298.15 K (kcal/mol): -1611.5290807331
Atomization free energy at 298.15 K (kcal/mol): -1493.610726998