Molecule SMILES: CC1(CCO1)C(O)C=O
Rotational constants A, B, C (GHz): 2.40418, 1.44931, 1.12108
Dipole moment mu (Debye): 1.5211
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1140.5913
Zero-point vibrational energy (Hartree): 0.15655
Internal energy at 0 K (Hartree): -460.155401
Internal energy at 298.15 K (Hartree): -460.145999
Enthalpy at 298.15 K (Hartree): -460.145055
Free energy at 298.15 K (Hartree): -460.189966
Heat capacity at 298.15 K (cal/mol K): 34.306
Atomization energy at 0 K (kcal/mol): -1806.1604097181
Atomization energy at 298.15 K (kcal/mol): -1817.14683729
Atomization enthalpy at 298.15 K (kcal/mol): -1827.8157453081
Atomization free energy at 298.15 K (kcal/mol): -1678.0833127821