Molecule SMILES: C1CC23CC(C4OC24)N13
Rotational constants A, B, C (GHz): 3.85321, 1.66953, 1.52331
Dipole moment mu (Debye): 1.5233
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 908.8018
Zero-point vibrational energy (Hartree): 0.14995
Internal energy at 0 K (Hartree): -401.83421
Internal energy at 298.15 K (Hartree): -401.82808
Enthalpy at 298.15 K (Hartree): -401.827135
Free energy at 298.15 K (Hartree): -401.86421
Heat capacity at 298.15 K (cal/mol K): 27.022
Atomization energy at 0 K (kcal/mol): -1729.3577006811
Atomization energy at 298.15 K (kcal/mol): -1741.5094124661
Atomization enthalpy at 298.15 K (kcal/mol): -1751.58469697
Atomization free energy at 298.15 K (kcal/mol): -1605.3054464711