Molecule SMILES: CC1(C)OC2CCC12
Rotational constants A, B, C (GHz): 3.59466, 1.8173, 1.64728
Dipole moment mu (Debye): 1.5774
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 906.0077
Zero-point vibrational energy (Hartree): 0.176483
Internal energy at 0 K (Hartree): -348.984539
Internal energy at 298.15 K (Hartree): -348.976591
Enthalpy at 298.15 K (Hartree): -348.975646
Free energy at 298.15 K (Hartree): -349.016427
Heat capacity at 298.15 K (cal/mol K): 31.094
Atomization energy at 0 K (kcal/mol): -1875.80010352
Atomization energy at 298.15 K (kcal/mol): -1888.588109431
Atomization enthalpy at 298.15 K (kcal/mol): -1899.850013454
Atomization free energy at 298.15 K (kcal/mol): -1742.3113689681