Molecule SMILES: CC12CC3OC1(C)C3O2
Rotational constants A, B, C (GHz): 2.28354, 2.07517, 1.61532
Dipole moment mu (Debye): 0.5261
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 942.1303
Zero-point vibrational energy (Hartree): 0.158664
Internal energy at 0 K (Hartree): -422.992425
Internal energy at 298.15 K (Hartree): -422.984658
Enthalpy at 298.15 K (Hartree): -422.983714
Free energy at 298.15 K (Hartree): -423.024088
Heat capacity at 298.15 K (cal/mol K): 31.294
Atomization energy at 0 K (kcal/mol): -1840.5673556971
Atomization energy at 298.15 K (kcal/mol): -1852.5803879931
Atomization enthalpy at 298.15 K (kcal/mol): -1863.2492960111
Atomization free energy at 298.15 K (kcal/mol): -1710.925251315