Molecule SMILES: COC(C)CCC(C)C
Rotational constants A, B, C (GHz): 2.87076, 0.69233, 0.58403
Dipole moment mu (Debye): 1.0056
Isotropic polarizability alpha (Bohr^3): 93.86
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 2046.7216
Zero-point vibrational energy (Hartree): 0.248852
Internal energy at 0 K (Hartree): -390.700017
Internal energy at 298.15 K (Hartree): -390.687822
Enthalpy at 298.15 K (Hartree): -390.686877
Free energy at 298.15 K (Hartree): -390.738425
Heat capacity at 298.15 K (cal/mol K): 43.686
Atomization energy at 0 K (kcal/mol): -2419.8930771321
Atomization energy at 298.15 K (kcal/mol): -2436.2365490371
Atomization enthalpy at 298.15 K (kcal/mol): -2451.648797586
Atomization free energy at 298.15 K (kcal/mol): -2241.2556975391