Molecule SMILES: CCC(=O)CC(C)O
Rotational constants A, B, C (GHz): 5.06976, 0.98406, 0.85959
Dipole moment mu (Debye): 3.408
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1384.8064
Zero-point vibrational energy (Hartree): 0.174253
Internal energy at 0 K (Hartree): -386.174569
Internal energy at 298.15 K (Hartree): -386.164781
Enthalpy at 298.15 K (Hartree): -386.163837
Free energy at 298.15 K (Hartree): -386.209769
Heat capacity at 298.15 K (cal/mol K): 34.828
Atomization energy at 0 K (kcal/mol): -1858.3697860271
Atomization energy at 298.15 K (kcal/mol): -1870.002547869
Atomization enthalpy at 298.15 K (kcal/mol): -1881.265079401
Atomization free energy at 298.15 K (kcal/mol): -1726.703337611