Molecule SMILES: CC12CC1OC21CC1
Rotational constants A, B, C (GHz): 3.22497, 2.11621, 1.64521
Dipole moment mu (Debye): 1.7424
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 860.251
Zero-point vibrational energy (Hartree): 0.15267
Internal energy at 0 K (Hartree): -347.747307
Internal energy at 298.15 K (Hartree): -347.739813
Enthalpy at 298.15 K (Hartree): -347.738869
Free energy at 298.15 K (Hartree): -347.778565
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1727.277508346
Atomization energy at 298.15 K (kcal/mol): -1738.5732978551
Atomization enthalpy at 298.15 K (kcal/mol): -1748.649837377
Atomization free energy at 298.15 K (kcal/mol): -1606.7644048961