Molecule SMILES: CCC1(COC1C)OC
Rotational constants A, B, C (GHz): 1.9765, 1.34679, 1.19066
Dipole moment mu (Debye): 2.143
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1256.8875
Zero-point vibrational energy (Hartree): 0.203249
Internal energy at 0 K (Hartree): -425.404801
Internal energy at 298.15 K (Hartree): -425.394277
Enthalpy at 298.15 K (Hartree): -425.393333
Free energy at 298.15 K (Hartree): -425.440129
Heat capacity at 298.15 K (cal/mol K): 38.378
Atomization energy at 0 K (kcal/mol): -2098.6517672531
Atomization energy at 298.15 K (kcal/mol): -2112.488968212
Atomization enthalpy at 298.15 K (kcal/mol): -2125.52986025
Atomization free energy at 298.15 K (kcal/mol): -1944.567559812