Molecule SMILES: C12CC34CC(C3)C4(C1)O2
Rotational constants A, B, C (GHz): 3.2117, 1.84936, 1.81869
Dipole moment mu (Debye): 1.6585
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 870.6002
Zero-point vibrational energy (Hartree): 0.16222
Internal energy at 0 K (Hartree): -385.786007
Internal energy at 298.15 K (Hartree): -385.779915
Enthalpy at 298.15 K (Hartree): -385.778971
Free energy at 298.15 K (Hartree): -385.815882
Heat capacity at 298.15 K (cal/mol K): 27.333
Atomization energy at 0 K (kcal/mol): -1847.714055698
Atomization energy at 298.15 K (kcal/mol): -1860.7787930781
Atomization enthalpy at 298.15 K (kcal/mol): -1871.447701096
Atomization free energy at 298.15 K (kcal/mol): -1717.2059888961