Molecule SMILES: CC1OC2C3CC2(O)C13
Rotational constants A, B, C (GHz): 2.75918, 1.72862, 1.43159
Dipole moment mu (Debye): 1.4172
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 986.0247
Zero-point vibrational energy (Hartree): 0.159794
Internal energy at 0 K (Hartree): -422.989031
Internal energy at 298.15 K (Hartree): -422.981366
Enthalpy at 298.15 K (Hartree): -422.980422
Free energy at 298.15 K (Hartree): -423.020665
Heat capacity at 298.15 K (cal/mol K): 31.001
Atomization energy at 0 K (kcal/mol): -1838.4375901511
Atomization energy at 298.15 K (kcal/mol): -1850.514628365
Atomization enthalpy at 298.15 K (kcal/mol): -1861.183536383
Atomization free energy at 298.15 K (kcal/mol): -1708.7772880081