Molecule SMILES: CC1C(O)C(=O)C1CO
Rotational constants A, B, C (GHz): 2.59632, 1.27656, 0.99634
Dipole moment mu (Debye): 2.0417
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1220.6722
Zero-point vibrational energy (Hartree): 0.157512
Internal energy at 0 K (Hartree): -460.16117
Internal energy at 298.15 K (Hartree): -460.151472
Enthalpy at 298.15 K (Hartree): -460.150527
Free energy at 298.15 K (Hartree): -460.195749
Heat capacity at 298.15 K (cal/mol K): 35.234
Atomization energy at 0 K (kcal/mol): -1809.7805091391
Atomization energy at 298.15 K (kcal/mol): -1820.5811940471
Atomization enthalpy at 298.15 K (kcal/mol): -1831.2494745561
Atomization free energy at 298.15 K (kcal/mol): -1681.7121973291