Molecule SMILES: CC1(O)CCCOCC1
Rotational constants A, B, C (GHz): 2.54097, 1.34647, 1.13005
Dipole moment mu (Debye): 1.3675
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1211.4181
Zero-point vibrational energy (Hartree): 0.20628
Internal energy at 0 K (Hartree): -425.436522
Internal energy at 298.15 K (Hartree): -425.427218
Enthalpy at 298.15 K (Hartree): -425.426274
Free energy at 298.15 K (Hartree): -425.469821
Heat capacity at 298.15 K (cal/mol K): 36.744
Atomization energy at 0 K (kcal/mol): -2118.5569802421
Atomization energy at 298.15 K (kcal/mol): -2133.1597421811
Atomization enthalpy at 298.15 K (kcal/mol): -2146.200634219
Atomization free energy at 298.15 K (kcal/mol): -1963.1995570401