Molecule SMILES: C1C(=O)C=C(C1=O)CO
Rotational constants A, B, C (GHz): 2.42843, 1.33895, 0.87238
Dipole moment mu (Debye): 3.0106
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.087
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1239.1208
Zero-point vibrational energy (Hartree): 0.11131
Internal energy at 0 K (Hartree): -457.812144
Internal energy at 298.15 K (Hartree): -457.803677
Enthalpy at 298.15 K (Hartree): -457.802733
Free energy at 298.15 K (Hartree): -457.845899
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -1591.4487927331
Atomization energy at 298.15 K (kcal/mol): -1599.467730244
Atomization enthalpy at 298.15 K (kcal/mol): -1607.764654242
Atomization free energy at 298.15 K (kcal/mol): -1489.605337051