Molecule SMILES: OCC12CCC3C1CC23
Rotational constants A, B, C (GHz): 2.67333, 1.64701, 1.23716
Dipole moment mu (Debye): 1.2428
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1077.2059
Zero-point vibrational energy (Hartree): 0.184725
Internal energy at 0 K (Hartree): -387.05082
Internal energy at 298.15 K (Hartree): -387.043028
Enthalpy at 298.15 K (Hartree): -387.042084
Free energy at 298.15 K (Hartree): -387.083017
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -2013.543976601
Atomization energy at 298.15 K (kcal/mol): -2027.3190541691
Atomization enthalpy at 298.15 K (kcal/mol): -2039.173954197
Atomization free energy at 298.15 K (kcal/mol): -1871.122023925