Molecule SMILES: CC12CC1OCOC2
Rotational constants A, B, C (GHz): 3.39764, 2.05559, 1.62475
Dipole moment mu (Debye): 1.8935
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 852.9093
Zero-point vibrational energy (Hartree): 0.154925
Internal energy at 0 K (Hartree): -384.926418
Internal energy at 298.15 K (Hartree): -384.919218
Enthalpy at 298.15 K (Hartree): -384.918274
Free energy at 298.15 K (Hartree): -384.957452
Heat capacity at 298.15 K (cal/mol K): 28.169
Atomization energy at 0 K (kcal/mol): -1702.9954200821
Atomization energy at 298.15 K (kcal/mol): -1714.475069728
Atomization enthalpy at 298.15 K (kcal/mol): -1724.55160925
Atomization free energy at 298.15 K (kcal/mol): -1582.085730944