Molecule SMILES: CC12CC(O1)C21COC1
Rotational constants A, B, C (GHz): 2.85177, 1.43208, 1.33121
Dipole moment mu (Debye): 1.9006
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1056.8464
Zero-point vibrational energy (Hartree): 0.158085
Internal energy at 0 K (Hartree): -422.936936
Internal energy at 298.15 K (Hartree): -422.928782
Enthalpy at 298.15 K (Hartree): -422.927838
Free energy at 298.15 K (Hartree): -422.969687
Heat capacity at 298.15 K (cal/mol K): 31.272
Atomization energy at 0 K (kcal/mol): -1805.7475087961
Atomization energy at 298.15 K (kcal/mol): -1817.517695109
Atomization enthalpy at 298.15 K (kcal/mol): -1828.1866031271
Atomization free energy at 298.15 K (kcal/mol): -1676.7881342061