Molecule SMILES: CCCOC1CC1OC
Rotational constants A, B, C (GHz): 2.82949, 0.80332, 0.67776
Dipole moment mu (Debye): 1.293
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1779.1879
Zero-point vibrational energy (Hartree): 0.202963
Internal energy at 0 K (Hartree): -425.389242
Internal energy at 298.15 K (Hartree): -425.378432
Enthalpy at 298.15 K (Hartree): -425.377488
Free energy at 298.15 K (Hartree): -425.426218
Heat capacity at 298.15 K (cal/mol K): 38.208
Atomization energy at 0 K (kcal/mol): -2088.8883547221
Atomization energy at 298.15 K (kcal/mol): -2102.546088107
Atomization enthalpy at 298.15 K (kcal/mol): -2115.5869801451
Atomization free energy at 298.15 K (kcal/mol): -1935.838282113