Molecule SMILES: CC1(O)C2COCC12
Rotational constants A, B, C (GHz): 3.69978, 1.72561, 1.68063
Dipole moment mu (Debye): 1.263
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 866.7114
Zero-point vibrational energy (Hartree): 0.153976
Internal energy at 0 K (Hartree): -384.928108
Internal energy at 298.15 K (Hartree): -384.920507
Enthalpy at 298.15 K (Hartree): -384.919562
Free energy at 298.15 K (Hartree): -384.959385
Heat capacity at 298.15 K (cal/mol K): 29.598
Atomization energy at 0 K (kcal/mol): -1704.0559102921
Atomization energy at 298.15 K (kcal/mol): -1715.283928829
Atomization enthalpy at 298.15 K (kcal/mol): -1725.359840842
Atomization free energy at 298.15 K (kcal/mol): -1583.298705841