Molecule SMILES: CC1(C)OC1C1CC1
Rotational constants A, B, C (GHz): 4.12481, 1.21303, 1.16454
Dipole moment mu (Debye): 1.8177
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1153.1116
Zero-point vibrational energy (Hartree): 0.174995
Internal energy at 0 K (Hartree): -348.9838
Internal energy at 298.15 K (Hartree): -348.974888
Enthalpy at 298.15 K (Hartree): -348.973944
Free energy at 298.15 K (Hartree): -349.017294
Heat capacity at 298.15 K (cal/mol K): 33.122
Atomization energy at 0 K (kcal/mol): -1875.336374369
Atomization energy at 298.15 K (kcal/mol): -1887.5194616041
Atomization enthalpy at 298.15 K (kcal/mol): -1898.781993136
Atomization free energy at 298.15 K (kcal/mol): -1742.855419271