Molecule SMILES: CC12CC1C(C)(C)OC2
Rotational constants A, B, C (GHz): 2.78674, 1.34711, 1.26757
Dipole moment mu (Debye): 1.4773
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1171.8474
Zero-point vibrational energy (Hartree): 0.204689
Internal energy at 0 K (Hartree): -388.304103
Internal energy at 298.15 K (Hartree): -388.294713
Enthalpy at 298.15 K (Hartree): -388.293769
Free energy at 298.15 K (Hartree): -388.337235
Heat capacity at 298.15 K (cal/mol K): 37.171
Atomization energy at 0 K (kcal/mol): -2172.1387187341
Atomization energy at 298.15 K (kcal/mol): -2186.6881424081
Atomization enthalpy at 298.15 K (kcal/mol): -2199.729034446
Atomization free energy at 298.15 K (kcal/mol): -2016.9325252011