Molecule SMILES: CC1(COC1)CCOC
Rotational constants A, B, C (GHz): 3.64572, 0.72973, 0.69791
Dipole moment mu (Debye): 2.222
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1732.0652
Zero-point vibrational energy (Hartree): 0.203851
Internal energy at 0 K (Hartree): -425.394147
Internal energy at 298.15 K (Hartree): -425.383647
Enthalpy at 298.15 K (Hartree): -425.382703
Free energy at 298.15 K (Hartree): -425.430802
Heat capacity at 298.15 K (cal/mol K): 37.175
Atomization energy at 0 K (kcal/mol): -2091.966286367
Atomization energy at 298.15 K (kcal/mol): -2105.8185475421
Atomization enthalpy at 298.15 K (kcal/mol): -2118.85943958
Atomization free energy at 298.15 K (kcal/mol): -1938.7147833691