Molecule SMILES: C1C2CC1C1OCOC21
Rotational constants A, B, C (GHz): 3.49269, 1.6801, 1.47594
Dipole moment mu (Debye): 1.2932
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3512
Electronic spatial extent r2 (Bohr^2): 939.6739
Zero-point vibrational energy (Hartree): 0.163386
Internal energy at 0 K (Hartree): -423.017253
Internal energy at 298.15 K (Hartree): -423.010864
Enthalpy at 298.15 K (Hartree): -423.00992
Free energy at 298.15 K (Hartree): -423.047859
Heat capacity at 298.15 K (cal/mol K): 26.743
Atomization energy at 0 K (kcal/mol): -1856.1471491491
Atomization energy at 298.15 K (kcal/mol): -1869.0248888471
Atomization enthalpy at 298.15 K (kcal/mol): -1879.6937968651
Atomization free energy at 298.15 K (kcal/mol): -1725.8417677541