Molecule SMILES: CC1C(=O)CCOC1=O
Rotational constants A, B, C (GHz): 2.07575, 1.89192, 1.08701
Dipole moment mu (Debye): 3.7499
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1091.1057
Zero-point vibrational energy (Hartree): 0.135444
Internal energy at 0 K (Hartree): -459.02922
Internal energy at 298.15 K (Hartree): -459.02085
Enthalpy at 298.15 K (Hartree): -459.019906
Free energy at 298.15 K (Hartree): -459.06259
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1727.3233165031
Atomization energy at 298.15 K (kcal/mol): -1737.1802278751
Atomization enthalpy at 298.15 K (kcal/mol): -1746.663143883
Atomization free energy at 298.15 K (kcal/mol): -1611.8673080841