Molecule SMILES: CC12OCC1C1CC2O1
Rotational constants A, B, C (GHz): 2.63671, 1.97757, 1.56308
Dipole moment mu (Debye): 1.0905
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 926.0964
Zero-point vibrational energy (Hartree): 0.160821
Internal energy at 0 K (Hartree): -422.984654
Internal energy at 298.15 K (Hartree): -422.97759
Enthalpy at 298.15 K (Hartree): -422.976645
Free energy at 298.15 K (Hartree): -423.015651
Heat capacity at 298.15 K (cal/mol K): 29.243
Atomization energy at 0 K (kcal/mol): -1835.690983258
Atomization energy at 298.15 K (kcal/mol): -1848.1451543811
Atomization enthalpy at 298.15 K (kcal/mol): -1858.81343489
Atomization free energy at 298.15 K (kcal/mol): -1705.630957882