Molecule SMILES: CCCCCC(C)OC
Rotational constants A, B, C (GHz): 3.65298, 0.5301, 0.48068
Dipole moment mu (Debye): 1.0484
Isotropic polarizability alpha (Bohr^3): 94.47
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 2432.1881
Zero-point vibrational energy (Hartree): 0.24927
Internal energy at 0 K (Hartree): -390.700136
Internal energy at 298.15 K (Hartree): -390.68788
Enthalpy at 298.15 K (Hartree): -390.686936
Free energy at 298.15 K (Hartree): -390.738921
Heat capacity at 298.15 K (cal/mol K): 43.096
Atomization energy at 0 K (kcal/mol): -2419.9677507031
Atomization energy at 298.15 K (kcal/mol): -2436.2729445591
Atomization enthalpy at 298.15 K (kcal/mol): -2451.685820617
Atomization free energy at 298.15 K (kcal/mol): -2241.5669420031