Molecule SMILES: CC12OC3C4C3C1(C)C24
Rotational constants A, B, C (GHz): 2.49766, 2.11873, 1.50602
Dipole moment mu (Debye): 1.2433
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 948.676
Zero-point vibrational energy (Hartree): 0.159213
Internal energy at 0 K (Hartree): -385.845649
Internal energy at 298.15 K (Hartree): -385.838065
Enthalpy at 298.15 K (Hartree): -385.837121
Free energy at 298.15 K (Hartree): -385.877132
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1885.139947476
Atomization energy at 298.15 K (kcal/mol): -1897.268441428
Atomization enthalpy at 298.15 K (kcal/mol): -1907.937349446
Atomization free energy at 298.15 K (kcal/mol): -1755.640915146