Molecule SMILES: OC1C2CC3CCC13O2
Rotational constants A, B, C (GHz): 2.40241, 1.90641, 1.68275
Dipole moment mu (Debye): 1.8212
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 926.0904
Zero-point vibrational energy (Hartree): 0.160804
Internal energy at 0 K (Hartree): -422.958602
Internal energy at 298.15 K (Hartree): -422.951364
Enthalpy at 298.15 K (Hartree): -422.95042
Free energy at 298.15 K (Hartree): -422.989687
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1819.3431187901
Atomization energy at 298.15 K (kcal/mol): -1831.688103347
Atomization enthalpy at 298.15 K (kcal/mol): -1842.357011365
Atomization free energy at 298.15 K (kcal/mol): -1689.3383142061