Molecule SMILES: OC12CC3(CCC13)OC2
Rotational constants A, B, C (GHz): 3.07565, 1.5896, 1.4727
Dipole moment mu (Debye): 0.9977
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 974.8059
Zero-point vibrational energy (Hartree): 0.159855
Internal energy at 0 K (Hartree): -422.933622
Internal energy at 298.15 K (Hartree): -422.926352
Enthalpy at 298.15 K (Hartree): -422.925408
Free energy at 298.15 K (Hartree): -422.964616
Heat capacity at 298.15 K (cal/mol K): 30.734
Atomization energy at 0 K (kcal/mol): -1803.6679439701
Atomization energy at 298.15 K (kcal/mol): -1815.9928482391
Atomization enthalpy at 298.15 K (kcal/mol): -1826.661756257
Atomization free energy at 298.15 K (kcal/mol): -1673.6060360671