Molecule SMILES: COC1CC1OC(C)=O
Rotational constants A, B, C (GHz): 2.78896, 1.03232, 0.92019
Dipole moment mu (Debye): 2.3798
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1380.3332
Zero-point vibrational energy (Hartree): 0.155726
Internal energy at 0 K (Hartree): -460.165657
Internal energy at 298.15 K (Hartree): -460.155537
Enthalpy at 298.15 K (Hartree): -460.154593
Free energy at 298.15 K (Hartree): -460.202226
Heat capacity at 298.15 K (cal/mol K): 34.918
Atomization energy at 0 K (kcal/mol): -1812.5961420221
Atomization energy at 298.15 K (kcal/mol): -1823.1320181321
Atomization enthalpy at 298.15 K (kcal/mol): -1833.80092615
Atomization free energy at 298.15 K (kcal/mol): -1685.7765731221