Molecule SMILES: CCCC(C)OC(C)C
Rotational constants A, B, C (GHz): 2.13325, 0.86252, 0.70791
Dipole moment mu (Debye): 1.0087
Isotropic polarizability alpha (Bohr^3): 93.71
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1815.6264
Zero-point vibrational energy (Hartree): 0.248389
Internal energy at 0 K (Hartree): -390.708728
Internal energy at 298.15 K (Hartree): -390.696495
Enthalpy at 298.15 K (Hartree): -390.69555
Free energy at 298.15 K (Hartree): -390.747185
Heat capacity at 298.15 K (cal/mol K): 44.038
Atomization energy at 0 K (kcal/mol): -2425.3593080311
Atomization energy at 298.15 K (kcal/mol): -2441.6789345941
Atomization enthalpy at 298.15 K (kcal/mol): -2457.091183143
Atomization free energy at 298.15 K (kcal/mol): -2246.7526763791