Molecule SMILES: CCCOC1(C)CC1O
Rotational constants A, B, C (GHz): 2.77847, 0.8563, 0.7479
Dipole moment mu (Debye): 2.5431
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1655.5563
Zero-point vibrational energy (Hartree): 0.202631
Internal energy at 0 K (Hartree): -425.407787
Internal energy at 298.15 K (Hartree): -425.396943
Enthalpy at 298.15 K (Hartree): -425.395998
Free energy at 298.15 K (Hartree): -425.44425
Heat capacity at 298.15 K (cal/mol K): 39.62
Atomization energy at 0 K (kcal/mol): -2100.5255091271
Atomization energy at 298.15 K (kcal/mol): -2114.1619072061
Atomization enthalpy at 298.15 K (kcal/mol): -2127.202171735
Atomization free energy at 298.15 K (kcal/mol): -1947.153524401