Molecule SMILES: OC12CC3C4C(CC14)C23
Rotational constants A, B, C (GHz): 2.70272, 2.23807, 1.66185
Dipole moment mu (Debye): 1.4167
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 872.9321
Zero-point vibrational energy (Hartree): 0.161864
Internal energy at 0 K (Hartree): -385.843584
Internal energy at 298.15 K (Hartree): -385.837159
Enthalpy at 298.15 K (Hartree): -385.836215
Free energy at 298.15 K (Hartree): -385.873795
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1883.8441413911
Atomization energy at 298.15 K (kcal/mol): -1896.6999182741
Atomization enthalpy at 298.15 K (kcal/mol): -1907.368826292
Atomization free energy at 298.15 K (kcal/mol): -1753.546917613