Molecule SMILES: C1CC23COCC2C3O1
Rotational constants A, B, C (GHz): 3.73507, 1.40925, 1.218
Dipole moment mu (Debye): 1.9606
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1053.6127
Zero-point vibrational energy (Hartree): 0.162249
Internal energy at 0 K (Hartree): -423.01539
Internal energy at 298.15 K (Hartree): -423.008311
Enthalpy at 298.15 K (Hartree): -423.007367
Free energy at 298.15 K (Hartree): -423.046682
Heat capacity at 298.15 K (cal/mol K): 28.403
Atomization energy at 0 K (kcal/mol): -1854.9780998821
Atomization energy at 298.15 K (kcal/mol): -1867.42285837
Atomization enthalpy at 298.15 K (kcal/mol): -1878.091766388
Atomization free energy at 298.15 K (kcal/mol): -1725.103189661