Molecule SMILES: CC12OC1C1CC2C1
Rotational constants A, B, C (GHz): 3.70926, 2.23567, 1.931
Dipole moment mu (Debye): 1.8497
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 780.2289
Zero-point vibrational energy (Hartree): 0.155465
Internal energy at 0 K (Hartree): -347.765802
Internal energy at 298.15 K (Hartree): -347.759395
Enthalpy at 298.15 K (Hartree): -347.758451
Free energy at 298.15 K (Hartree): -347.795849
Heat capacity at 298.15 K (cal/mol K): 26.662
Atomization energy at 0 K (kcal/mol): -1738.883287301
Atomization energy at 298.15 K (kcal/mol): -1750.861179093
Atomization enthalpy at 298.15 K (kcal/mol): -1760.937718615
Atomization free energy at 298.15 K (kcal/mol): -1617.610270452