Molecule SMILES: CC12CC(O1)C1COC21
Rotational constants A, B, C (GHz): 2.82946, 1.89949, 1.478
Dipole moment mu (Debye): 2.5342
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 947.1016
Zero-point vibrational energy (Hartree): 0.160652
Internal energy at 0 K (Hartree): -422.989121
Internal energy at 298.15 K (Hartree): -422.981987
Enthalpy at 298.15 K (Hartree): -422.981043
Free energy at 298.15 K (Hartree): -423.020248
Heat capacity at 298.15 K (cal/mol K): 29.262
Atomization energy at 0 K (kcal/mol): -1838.4940659611
Atomization energy at 298.15 K (kcal/mol): -1850.904311454
Atomization enthalpy at 298.15 K (kcal/mol): -1861.573219472
Atomization free energy at 298.15 K (kcal/mol): -1708.515616755