Molecule SMILES: C1CC23CC(COC2)N13
Rotational constants A, B, C (GHz): 2.79024, 1.79, 1.62003
Dipole moment mu (Debye): 0.8461
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 944.7051
Zero-point vibrational energy (Hartree): 0.173089
Internal energy at 0 K (Hartree): -403.043442
Internal energy at 298.15 K (Hartree): -403.03638
Enthalpy at 298.15 K (Hartree): -403.035436
Free energy at 298.15 K (Hartree): -403.074501
Heat capacity at 298.15 K (cal/mol K): 29.448
Atomization energy at 0 K (kcal/mol): -1860.3100438551
Atomization energy at 298.15 K (kcal/mol): -1873.6540227401
Atomization enthalpy at 298.15 K (kcal/mol): -1884.915926763
Atomization free energy at 298.15 K (kcal/mol): -1723.5513599041