Molecule SMILES: CC12CC(C)(O1)C1OC21
Rotational constants A, B, C (GHz): 2.58644, 1.85632, 1.38459
Dipole moment mu (Debye): 2.9054
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1001.6057
Zero-point vibrational energy (Hartree): 0.1579
Internal energy at 0 K (Hartree): -422.979687
Internal energy at 298.15 K (Hartree): -422.971787
Enthalpy at 298.15 K (Hartree): -422.970842
Free energy at 298.15 K (Hartree): -423.011399
Heat capacity at 298.15 K (cal/mol K): 31.986
Atomization energy at 0 K (kcal/mol): -1832.5741460551
Atomization energy at 298.15 K (kcal/mol): -1844.5037196541
Atomization enthalpy at 298.15 K (kcal/mol): -1855.1720001631
Atomization free energy at 298.15 K (kcal/mol): -1702.962789614