Molecule SMILES: CC1(C)C2CC11OCC21
Rotational constants A, B, C (GHz): 2.50936, 1.78562, 1.47961
Dipole moment mu (Debye): 1.6003
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1012.3405
Zero-point vibrational energy (Hartree): 0.182055
Internal energy at 0 K (Hartree): -386.945517
Internal energy at 298.15 K (Hartree): -386.937462
Enthalpy at 298.15 K (Hartree): -386.936518
Free energy at 298.15 K (Hartree): -386.977309
Heat capacity at 298.15 K (cal/mol K): 33.334
Atomization energy at 0 K (kcal/mol): -1947.4653963741
Atomization energy at 298.15 K (kcal/mol): -1961.0754390751
Atomization enthalpy at 298.15 K (kcal/mol): -1972.930339103
Atomization free energy at 298.15 K (kcal/mol): -1804.7893025531