Molecule SMILES: CCCCOC(C)CC
Rotational constants A, B, C (GHz): 3.04517, 0.59347, 0.52088
Dipole moment mu (Debye): 0.9283
Isotropic polarizability alpha (Bohr^3): 94.45
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 2282.1214
Zero-point vibrational energy (Hartree): 0.249156
Internal energy at 0 K (Hartree): -390.705133
Internal energy at 298.15 K (Hartree): -390.692879
Enthalpy at 298.15 K (Hartree): -390.691934
Free energy at 298.15 K (Hartree): -390.744166
Heat capacity at 298.15 K (cal/mol K): 43.194
Atomization energy at 0 K (kcal/mol): -2423.103413176
Atomization energy at 298.15 K (kcal/mol): -2439.4098620501
Atomization enthalpy at 298.15 K (kcal/mol): -2454.822110599
Atomization free energy at 298.15 K (kcal/mol): -2244.858226708