Molecule SMILES: CCC1C2OC(C)C12
Rotational constants A, B, C (GHz): 3.48261, 1.49787, 1.3166
Dipole moment mu (Debye): 1.5052
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1048.4853
Zero-point vibrational energy (Hartree): 0.176497
Internal energy at 0 K (Hartree): -348.966834
Internal energy at 298.15 K (Hartree): -348.958506
Enthalpy at 298.15 K (Hartree): -348.957561
Free energy at 298.15 K (Hartree): -348.999508
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1864.690056675
Atomization energy at 298.15 K (kcal/mol): -1877.2396091661
Atomization enthalpy at 298.15 K (kcal/mol): -1888.501513189
Atomization free energy at 298.15 K (kcal/mol): -1731.694544197