Molecule SMILES: COCC12CC(C1)O2
Rotational constants A, B, C (GHz): 5.36283, 1.20049, 1.17869
Dipole moment mu (Debye): 1.3186
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1092.7227
Zero-point vibrational energy (Hartree): 0.152581
Internal energy at 0 K (Hartree): -384.855947
Internal energy at 298.15 K (Hartree): -384.847987
Enthalpy at 298.15 K (Hartree): -384.847043
Free energy at 298.15 K (Hartree): -384.889135
Heat capacity at 298.15 K (cal/mol K): 28.929
Atomization energy at 0 K (kcal/mol): -1658.7742333431
Atomization energy at 298.15 K (kcal/mol): -1669.7769761491
Atomization enthalpy at 298.15 K (kcal/mol): -1679.853515671
Atomization free energy at 298.15 K (kcal/mol): -1539.2161985911