Molecule SMILES: OC1CC23COC2CC13
Rotational constants A, B, C (GHz): 3.41033, 1.46834, 1.22971
Dipole moment mu (Debye): 2.9601
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1042.4868
Zero-point vibrational energy (Hartree): 0.15988
Internal energy at 0 K (Hartree): -422.965018
Internal energy at 298.15 K (Hartree): -422.957354
Enthalpy at 298.15 K (Hartree): -422.95641
Free energy at 298.15 K (Hartree): -422.997185
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1823.369216534
Atomization energy at 298.15 K (kcal/mol): -1835.446882257
Atomization enthalpy at 298.15 K (kcal/mol): -1846.115790275
Atomization free energy at 298.15 K (kcal/mol): -1694.043376688