Molecule SMILES: OC1COCOC2CC12
Rotational constants A, B, C (GHz): 2.29922, 1.91596, 1.3506
Dipole moment mu (Debye): 2.5617
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 996.714
Zero-point vibrational energy (Hartree): 0.161175
Internal energy at 0 K (Hartree): -460.140737
Internal energy at 298.15 K (Hartree): -460.133118
Enthalpy at 298.15 K (Hartree): -460.132174
Free energy at 298.15 K (Hartree): -460.172441
Heat capacity at 298.15 K (cal/mol K): 30.758
Atomization energy at 0 K (kcal/mol): -1796.9586177421
Atomization energy at 298.15 K (kcal/mol): -1809.0638938611
Atomization enthalpy at 298.15 K (kcal/mol): -1819.7328018791
Atomization free energy at 298.15 K (kcal/mol): -1667.086217557