Molecule SMILES: CC1(C)C2OC3CC2C13
Rotational constants A, B, C (GHz): 3.14982, 1.66652, 1.41078
Dipole moment mu (Debye): 1.5138
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1012.4095
Zero-point vibrational energy (Hartree): 0.183405
Internal energy at 0 K (Hartree): -387.053824
Internal energy at 298.15 K (Hartree): -387.046138
Enthalpy at 298.15 K (Hartree): -387.045194
Free energy at 298.15 K (Hartree): -387.085302
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -2015.4290136371
Atomization energy at 298.15 K (kcal/mol): -2029.270607159
Atomization enthalpy at 298.15 K (kcal/mol): -2041.125507187
Atomization free energy at 298.15 K (kcal/mol): -1872.5558819901