Molecule SMILES: C1OC23CC4C(CC24)C13
Rotational constants A, B, C (GHz): 2.90335, 2.07421, 1.68822
Dipole moment mu (Debye): 1.8122
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 875.3478
Zero-point vibrational energy (Hartree): 0.162716
Internal energy at 0 K (Hartree): -385.809115
Internal energy at 298.15 K (Hartree): -385.803052
Enthalpy at 298.15 K (Hartree): -385.802108
Free energy at 298.15 K (Hartree): -385.839085
Heat capacity at 298.15 K (cal/mol K): 26.82
Atomization energy at 0 K (kcal/mol): -1862.2145336701
Atomization energy at 298.15 K (kcal/mol): -1875.2974688111
Atomization enthalpy at 298.15 K (kcal/mol): -1885.966376829
Atomization free energy at 298.15 K (kcal/mol): -1731.766080223