Molecule SMILES: C1C2OC3(CN4CC34)C12
Rotational constants A, B, C (GHz): 4.21032, 1.31308, 1.29767
Dipole moment mu (Debye): 1.5603
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1035.4586
Zero-point vibrational energy (Hartree): 0.148331
Internal energy at 0 K (Hartree): -401.852557
Internal energy at 298.15 K (Hartree): -401.845533
Enthalpy at 298.15 K (Hartree): -401.844589
Free energy at 298.15 K (Hartree): -401.883903
Heat capacity at 298.15 K (cal/mol K): 28.562
Atomization energy at 0 K (kcal/mol): -1740.870608304
Atomization energy at 298.15 K (kcal/mol): -1752.461327043
Atomization enthalpy at 298.15 K (kcal/mol): -1762.537239056
Atomization free energy at 298.15 K (kcal/mol): -1617.662981208