Molecule SMILES: OC1C2CC3C2C13O
Rotational constants A, B, C (GHz): 2.85199, 2.6217, 1.79578
Dipole moment mu (Debye): 1.218
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 769.5198
Zero-point vibrational energy (Hartree): 0.130675
Internal energy at 0 K (Hartree): -383.679544
Internal energy at 298.15 K (Hartree): -383.672663
Enthalpy at 298.15 K (Hartree): -383.671719
Free energy at 298.15 K (Hartree): -383.710042
Heat capacity at 298.15 K (cal/mol K): 27.576
Atomization energy at 0 K (kcal/mol): -1548.4223831301
Atomization energy at 298.15 K (kcal/mol): -1558.3251026591
Atomization enthalpy at 298.15 K (kcal/mol): -1567.215650171
Atomization free energy at 298.15 K (kcal/mol): -1440.54731094