Molecule SMILES: OC1CC(O)C(C=O)=C1
Rotational constants A, B, C (GHz): 3.16526, 1.15374, 0.90139
Dipole moment mu (Debye): 4.2432
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1250.0212
Zero-point vibrational energy (Hartree): 0.135167
Internal energy at 0 K (Hartree): -458.979504
Internal energy at 298.15 K (Hartree): -458.970844
Enthalpy at 298.15 K (Hartree): -458.9699
Free energy at 298.15 K (Hartree): -459.012979
Heat capacity at 298.15 K (cal/mol K): 32.074
Atomization energy at 0 K (kcal/mol): -1696.1260790591
Atomization energy at 298.15 K (kcal/mol): -1705.801012821
Atomization enthalpy at 298.15 K (kcal/mol): -1715.2839288291
Atomization free energy at 298.15 K (kcal/mol): -1580.735959085