Molecule SMILES: OC1CC2CC3CC12O3
Rotational constants A, B, C (GHz): 3.15319, 1.57908, 1.31829
Dipole moment mu (Debye): 2.2265
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1007.1456
Zero-point vibrational energy (Hartree): 0.160677
Internal energy at 0 K (Hartree): -422.955888
Internal energy at 298.15 K (Hartree): -422.948631
Enthalpy at 298.15 K (Hartree): -422.947687
Free energy at 298.15 K (Hartree): -422.987155
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1817.6400593641
Atomization energy at 298.15 K (kcal/mol): -1829.97312125
Atomization enthalpy at 298.15 K (kcal/mol): -1840.642029268
Atomization free energy at 298.15 K (kcal/mol): -1687.749461418