Molecule SMILES: CCCC(C)CCOC
Rotational constants A, B, C (GHz): 4.58326, 0.49865, 0.46721
Dipole moment mu (Debye): 1.0295
Isotropic polarizability alpha (Bohr^3): 94.72
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 2477.6987
Zero-point vibrational energy (Hartree): 0.249598
Internal energy at 0 K (Hartree): -390.694096
Internal energy at 298.15 K (Hartree): -390.681846
Enthalpy at 298.15 K (Hartree): -390.680902
Free energy at 298.15 K (Hartree): -390.732882
Heat capacity at 298.15 K (cal/mol K): 42.869
Atomization energy at 0 K (kcal/mol): -2416.1775963431
Atomization energy at 298.15 K (kcal/mol): -2432.4865552531
Atomization enthalpy at 298.15 K (kcal/mol): -2447.899431311
Atomization free energy at 298.15 K (kcal/mol): -2237.7774151521