Molecule SMILES: C1CC23CC4C(OC24)C13
Rotational constants A, B, C (GHz): 2.90992, 2.08985, 1.67551
Dipole moment mu (Debye): 1.5561
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 878.1943
Zero-point vibrational energy (Hartree): 0.16235
Internal energy at 0 K (Hartree): -385.816139
Internal energy at 298.15 K (Hartree): -385.810003
Enthalpy at 298.15 K (Hartree): -385.809059
Free energy at 298.15 K (Hartree): -385.846185
Heat capacity at 298.15 K (cal/mol K): 27.041
Atomization energy at 0 K (kcal/mol): -1866.6221568861
Atomization energy at 298.15 K (kcal/mol): -1879.6592838701
Atomization enthalpy at 298.15 K (kcal/mol): -1890.328191888
Atomization free energy at 298.15 K (kcal/mol): -1736.2213941231