Molecule SMILES: CC(=O)C1(O)CC1CO
Rotational constants A, B, C (GHz): 2.58067, 1.12917, 0.93267
Dipole moment mu (Debye): 1.4868
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1314.6255
Zero-point vibrational energy (Hartree): 0.155504
Internal energy at 0 K (Hartree): -460.158815
Internal energy at 298.15 K (Hartree): -460.148508
Enthalpy at 298.15 K (Hartree): -460.147564
Free energy at 298.15 K (Hartree): -460.19436
Heat capacity at 298.15 K (cal/mol K): 37.093
Atomization energy at 0 K (kcal/mol): -1808.3027254441
Atomization energy at 298.15 K (kcal/mol): -1818.721257371
Atomization enthalpy at 298.15 K (kcal/mol): -1829.390165389
Atomization free energy at 298.15 K (kcal/mol): -1680.840587328