Molecule SMILES: CC(=O)C1CC1CO
Rotational constants A, B, C (GHz): 3.98398, 1.20061, 1.08906
Dipole moment mu (Debye): 2.0082
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1144.5061
Zero-point vibrational energy (Hartree): 0.151793
Internal energy at 0 K (Hartree): -384.944305
Internal energy at 298.15 K (Hartree): -384.935171
Enthalpy at 298.15 K (Hartree): -384.934227
Free energy at 298.15 K (Hartree): -384.978603
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1714.219673565
Atomization energy at 298.15 K (kcal/mol): -1724.485720805
Atomization enthalpy at 298.15 K (kcal/mol): -1734.562260327
Atomization free energy at 298.15 K (kcal/mol): -1595.358173803