Molecule SMILES: OC12COC(C1)CCC2
Rotational constants A, B, C (GHz): 2.49824, 1.7376, 1.43846
Dipole moment mu (Debye): 1.6782
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1009.191
Zero-point vibrational energy (Hartree): 0.185412
Internal energy at 0 K (Hartree): -424.249857
Internal energy at 298.15 K (Hartree): -424.242184
Enthalpy at 298.15 K (Hartree): -424.24124
Free energy at 298.15 K (Hartree): -424.28133
Heat capacity at 298.15 K (cal/mol K): 31.899
Atomization energy at 0 K (kcal/mol): -2001.7656326711
Atomization energy at 298.15 K (kcal/mol): -2015.614756301
Atomization enthalpy at 298.15 K (kcal/mol): -2027.469656329
Atomization free energy at 298.15 K (kcal/mol): -1858.6333398071