Molecule SMILES: CCCC1OCC(C)O1
Rotational constants A, B, C (GHz): 4.59465, 0.75615, 0.69359
Dipole moment mu (Debye): 1.1112
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 1741.8594
Zero-point vibrational energy (Hartree): 0.204915
Internal energy at 0 K (Hartree): -425.446089
Internal energy at 298.15 K (Hartree): -425.435939
Enthalpy at 298.15 K (Hartree): -425.434995
Free energy at 298.15 K (Hartree): -425.48214
Heat capacity at 298.15 K (cal/mol K): 36.485
Atomization energy at 0 K (kcal/mol): -2124.560358845
Atomization energy at 298.15 K (kcal/mol): -2138.6322481701
Atomization enthalpy at 298.15 K (kcal/mol): -2151.6731402081
Atomization free energy at 298.15 K (kcal/mol): -1970.929840411