Molecule SMILES: CCCOC(C)CCC
Rotational constants A, B, C (GHz): 2.32899, 0.68821, 0.55759
Dipole moment mu (Debye): 0.9027
Isotropic polarizability alpha (Bohr^3): 94.43
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 2153.3948
Zero-point vibrational energy (Hartree): 0.249066
Internal energy at 0 K (Hartree): -390.705263
Internal energy at 298.15 K (Hartree): -390.692973
Enthalpy at 298.15 K (Hartree): -390.692029
Free energy at 298.15 K (Hartree): -390.744334
Heat capacity at 298.15 K (cal/mol K): 43.238
Atomization energy at 0 K (kcal/mol): -2423.1849893461
Atomization energy at 298.15 K (kcal/mol): -2439.468847896
Atomization enthalpy at 298.15 K (kcal/mol): -2454.881723954
Atomization free energy at 298.15 K (kcal/mol): -2244.96364822