Molecule SMILES: CCCCCOCC
Rotational constants A, B, C (GHz): 11.1285, 0.52271, 0.51033
Dipole moment mu (Debye): 0.8504
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 2265.0769
Zero-point vibrational energy (Hartree): 0.221386
Internal energy at 0 K (Hartree): -351.413073
Internal energy at 298.15 K (Hartree): -351.402189
Enthalpy at 298.15 K (Hartree): -351.401245
Free energy at 298.15 K (Hartree): -351.449978
Heat capacity at 298.15 K (cal/mol K): 37.482
Atomization energy at 0 K (kcal/mol): -2144.023805498
Atomization energy at 298.15 K (kcal/mol): -2158.5236559611
Atomization enthalpy at 298.15 K (kcal/mol): -2172.158171513
Atomization free energy at 298.15 K (kcal/mol): -1986.941360055