Molecule SMILES: CC(C)C1OCC2CC12
Rotational constants A, B, C (GHz): 2.9504, 1.26136, 0.99982
Dipole moment mu (Debye): 1.4008
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1287.6914
Zero-point vibrational energy (Hartree): 0.206372
Internal energy at 0 K (Hartree): -388.295042
Internal energy at 298.15 K (Hartree): -388.286002
Enthalpy at 298.15 K (Hartree): -388.285058
Free energy at 298.15 K (Hartree): -388.328589
Heat capacity at 298.15 K (cal/mol K): 35.278
Atomization energy at 0 K (kcal/mol): -2166.4528596851
Atomization energy at 298.15 K (kcal/mol): -2181.2219115091
Atomization enthalpy at 298.15 K (kcal/mol): -2194.262803547
Atomization free energy at 298.15 K (kcal/mol): -2011.5070823871