Molecule SMILES: CC1(CCO1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.4448, 1.40948, 1.24339
Dipole moment mu (Debye): 2.0966
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0932
HOMO-LUMO gap (Hartree): 0.1499
Electronic spatial extent r2 (Bohr^2): 1090.3808
Zero-point vibrational energy (Hartree): 0.132734
Internal energy at 0 K (Hartree): -458.959657
Internal energy at 298.15 K (Hartree): -458.950387
Enthalpy at 298.15 K (Hartree): -458.949443
Free energy at 298.15 K (Hartree): -458.994355
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -1683.6719079361
Atomization energy at 298.15 K (kcal/mol): -1692.964061208
Atomization enthalpy at 298.15 K (kcal/mol): -1702.446977216
Atomization free energy at 298.15 K (kcal/mol): -1569.049231469