Molecule SMILES: CC1C2COC1OC2
Rotational constants A, B, C (GHz): 3.22372, 2.18653, 2.08495
Dipole moment mu (Debye): 2.4928
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 779.6342
Zero-point vibrational energy (Hartree): 0.156524
Internal energy at 0 K (Hartree): -384.949535
Internal energy at 298.15 K (Hartree): -384.942932
Enthalpy at 298.15 K (Hartree): -384.941988
Free energy at 298.15 K (Hartree): -384.979973
Heat capacity at 298.15 K (cal/mol K): 26.345
Atomization energy at 0 K (kcal/mol): -1717.5015456351
Atomization energy at 298.15 K (kcal/mol): -1729.355818154
Atomization enthalpy at 298.15 K (kcal/mol): -1739.432357676
Atomization free energy at 298.15 K (kcal/mol): -1596.217861133