Molecule SMILES: O=C1OCC2C3CC2C13
Rotational constants A, B, C (GHz): 3.20196, 1.70233, 1.28799
Dipole moment mu (Debye): 4.6415
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 971.8032
Zero-point vibrational energy (Hartree): 0.139093
Internal energy at 0 K (Hartree): -421.822056
Internal energy at 298.15 K (Hartree): -421.815549
Enthalpy at 298.15 K (Hartree): -421.814605
Free energy at 298.15 K (Hartree): -421.85302
Heat capacity at 298.15 K (cal/mol K): 26.175
Atomization energy at 0 K (kcal/mol): -1734.00189479
Atomization energy at 298.15 K (kcal/mol): -1745.028482938
Atomization enthalpy at 298.15 K (kcal/mol): -1754.511398946
Atomization free energy at 298.15 K (kcal/mol): -1617.292123389