Molecule SMILES: CC12OCCCC1C2O
Rotational constants A, B, C (GHz): 2.13106, 1.69119, 1.3733
Dipole moment mu (Debye): 2.3248
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1079.1083
Zero-point vibrational energy (Hartree): 0.183335
Internal energy at 0 K (Hartree): -424.216867
Internal energy at 298.15 K (Hartree): -424.208204
Enthalpy at 298.15 K (Hartree): -424.20726
Free energy at 298.15 K (Hartree): -424.249823
Heat capacity at 298.15 K (cal/mol K): 33.942
Atomization energy at 0 K (kcal/mol): -1981.0641107611
Atomization energy at 298.15 K (kcal/mol): -1994.2920004811
Atomization enthalpy at 298.15 K (kcal/mol): -2006.146900509
Atomization free energy at 298.15 K (kcal/mol): -1838.8624137441