Molecule SMILES: C1C23CCC12COC3
Rotational constants A, B, C (GHz): 3.75498, 2.161, 1.94531
Dipole moment mu (Debye): 1.4881
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 778.0024
Zero-point vibrational energy (Hartree): 0.156416
Internal energy at 0 K (Hartree): -347.767163
Internal energy at 298.15 K (Hartree): -347.760799
Enthalpy at 298.15 K (Hartree): -347.759855
Free energy at 298.15 K (Hartree): -347.797212
Heat capacity at 298.15 K (cal/mol K): 26.113
Atomization energy at 0 K (kcal/mol): -1739.73732705
Atomization energy at 298.15 K (kcal/mol): -1751.7422017291
Atomization enthalpy at 298.15 K (kcal/mol): -1761.818741251
Atomization free energy at 298.15 K (kcal/mol): -1618.4655652191