Molecule SMILES: COCC1CCC(C)O1
Rotational constants A, B, C (GHz): 3.78753, 0.81518, 0.75522
Dipole moment mu (Debye): 1.1513
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1632.1562
Zero-point vibrational energy (Hartree): 0.205177
Internal energy at 0 K (Hartree): -425.431911
Internal energy at 298.15 K (Hartree): -425.421894
Enthalpy at 298.15 K (Hartree): -425.42095
Free energy at 298.15 K (Hartree): -425.467669
Heat capacity at 298.15 K (cal/mol K): 36.316
Atomization energy at 0 K (kcal/mol): -2115.6635362431
Atomization energy at 298.15 K (kcal/mol): -2129.818884265
Atomization enthalpy at 298.15 K (kcal/mol): -2142.859776303
Atomization free energy at 298.15 K (kcal/mol): -1961.8491576721