Molecule SMILES: CC1(C)OCCC2CC12
Rotational constants A, B, C (GHz): 2.33242, 1.6449, 1.30356
Dipole moment mu (Debye): 1.2456
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1119.7671
Zero-point vibrational energy (Hartree): 0.206547
Internal energy at 0 K (Hartree): -388.294709
Internal energy at 298.15 K (Hartree): -388.285859
Enthalpy at 298.15 K (Hartree): -388.284915
Free energy at 298.15 K (Hartree): -388.327563
Heat capacity at 298.15 K (cal/mol K): 35.66
Atomization energy at 0 K (kcal/mol): -2166.2438991881
Atomization energy at 298.15 K (kcal/mol): -2181.132177722
Atomization enthalpy at 298.15 K (kcal/mol): -2194.17306976
Atomization free energy at 298.15 K (kcal/mol): -2010.863258153