Molecule SMILES: CCCC(C)OC
Rotational constants A, B, C (GHz): 4.31202, 1.36327, 1.10639
Dipole moment mu (Debye): 1.0487
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1146.0763
Zero-point vibrational energy (Hartree): 0.192496
Internal energy at 0 K (Hartree): -312.12312
Internal energy at 298.15 K (Hartree): -312.113577
Enthalpy at 298.15 K (Hartree): -312.112633
Free energy at 298.15 K (Hartree): -312.157458
Heat capacity at 298.15 K (cal/mol K): 33.356
Atomization energy at 0 K (kcal/mol): -1866.266359283
Atomization energy at 298.15 K (kcal/mol): -1878.9414135741
Atomization enthalpy at 298.15 K (kcal/mol): -1890.79756862
Atomization free energy at 298.15 K (kcal/mol): -1730.0711784141