Molecule SMILES: C1C2OCOC3CC12C3
Rotational constants A, B, C (GHz): 2.44535, 2.22517, 1.50116
Dipole moment mu (Debye): 1.2963
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 921.5091
Zero-point vibrational energy (Hartree): 0.161432
Internal energy at 0 K (Hartree): -422.965981
Internal energy at 298.15 K (Hartree): -422.959131
Enthalpy at 298.15 K (Hartree): -422.958186
Free energy at 298.15 K (Hartree): -422.996702
Heat capacity at 298.15 K (cal/mol K): 28.942
Atomization energy at 0 K (kcal/mol): -1823.9735077011
Atomization energy at 298.15 K (kcal/mol): -1836.5619657501
Atomization enthalpy at 298.15 K (kcal/mol): -1847.230246259
Atomization free energy at 298.15 K (kcal/mol): -1693.7402898411