Molecule SMILES: CC(C)C12CC1(C)OC2
Rotational constants A, B, C (GHz): 2.5141, 1.21995, 1.15204
Dipole moment mu (Debye): 1.8094
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1264.1022
Zero-point vibrational energy (Hartree): 0.203615
Internal energy at 0 K (Hartree): -388.263914
Internal energy at 298.15 K (Hartree): -388.253937
Enthalpy at 298.15 K (Hartree): -388.252993
Free energy at 298.15 K (Hartree): -388.29858
Heat capacity at 298.15 K (cal/mol K): 37.837
Atomization energy at 0 K (kcal/mol): -2146.9197595331
Atomization energy at 298.15 K (kcal/mol): -2161.1008354241
Atomization enthalpy at 298.15 K (kcal/mol): -2174.141727462
Atomization free energy at 298.15 K (kcal/mol): -1992.6761648061