Molecule SMILES: CC12CCC3C(C1)OC23
Rotational constants A, B, C (GHz): 2.35407, 2.13889, 1.54315
Dipole moment mu (Debye): 1.774
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 961.2422
Zero-point vibrational energy (Hartree): 0.185584
Internal energy at 0 K (Hartree): -387.088617
Internal energy at 298.15 K (Hartree): -387.081531
Enthalpy at 298.15 K (Hartree): -387.080587
Free energy at 298.15 K (Hartree): -387.119509
Heat capacity at 298.15 K (cal/mol K): 30.25
Atomization energy at 0 K (kcal/mol): -2037.2619342741
Atomization energy at 298.15 K (kcal/mol): -2051.4800331961
Atomization enthalpy at 298.15 K (kcal/mol): -2063.334933224
Atomization free energy at 298.15 K (kcal/mol): -1894.0210823531