Molecule SMILES: CC(=O)C1C2C3OC1C23
Rotational constants A, B, C (GHz): 3.41624, 1.44172, 1.28708
Dipole moment mu (Debye): 3.0781
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1017.8035
Zero-point vibrational energy (Hartree): 0.134624
Internal energy at 0 K (Hartree): -421.770302
Internal energy at 298.15 K (Hartree): -421.762528
Enthalpy at 298.15 K (Hartree): -421.761584
Free energy at 298.15 K (Hartree): -421.803354
Heat capacity at 298.15 K (cal/mol K): 29.345
Atomization energy at 0 K (kcal/mol): -1701.5257940041
Atomization energy at 298.15 K (kcal/mol): -1711.757328249
Atomization enthalpy at 298.15 K (kcal/mol): -1721.2402442571
Atomization free energy at 298.15 K (kcal/mol): -1586.1262613951