Molecule SMILES: CC12CC3C4C(OC13)C24
Rotational constants A, B, C (GHz): 2.76947, 2.04968, 1.78104
Dipole moment mu (Debye): 1.3424
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0975
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 877.6382
Zero-point vibrational energy (Hartree): 0.162139
Internal energy at 0 K (Hartree): -385.875164
Internal energy at 298.15 K (Hartree): -385.868716
Enthalpy at 298.15 K (Hartree): -385.867772
Free energy at 298.15 K (Hartree): -385.905523
Heat capacity at 298.15 K (cal/mol K): 27.827
Atomization energy at 0 K (kcal/mol): -1903.660875611
Atomization energy at 298.15 K (kcal/mol): -1916.5022197871
Atomization enthalpy at 298.15 K (kcal/mol): -1927.171127805
Atomization free energy at 298.15 K (kcal/mol): -1773.4565231651