Molecule SMILES: CC(C)OC1C2CCC12
Rotational constants A, B, C (GHz): 3.23338, 1.03812, 0.97493
Dipole moment mu (Debye): 1.0187
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1373.3744
Zero-point vibrational energy (Hartree): 0.204739
Internal energy at 0 K (Hartree): -388.259343
Internal energy at 298.15 K (Hartree): -388.24979
Enthalpy at 298.15 K (Hartree): -388.248846
Free energy at 298.15 K (Hartree): -388.294262
Heat capacity at 298.15 K (cal/mol K): 36.209
Atomization energy at 0 K (kcal/mol): -2144.0514158941
Atomization energy at 298.15 K (kcal/mol): -2158.498555601
Atomization enthalpy at 298.15 K (kcal/mol): -2171.539447639
Atomization free energy at 298.15 K (kcal/mol): -1989.966580944