Molecule SMILES: CCCC1C2OC(C)C12
Rotational constants A, B, C (GHz): 2.94399, 0.93604, 0.83688
Dipole moment mu (Debye): 1.4921
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1529.4991
Zero-point vibrational energy (Hartree): 0.204957
Internal energy at 0 K (Hartree): -388.255372
Internal energy at 298.15 K (Hartree): -388.245717
Enthalpy at 298.15 K (Hartree): -388.244772
Free energy at 298.15 K (Hartree): -388.290194
Heat capacity at 298.15 K (cal/mol K): 36.296
Atomization energy at 0 K (kcal/mol): -2141.5595776551
Atomization energy at 298.15 K (kcal/mol): -2155.9427114441
Atomization enthalpy at 298.15 K (kcal/mol): -2168.982975973
Atomization free energy at 298.15 K (kcal/mol): -1987.413874332