Molecule SMILES: C1CC23OC(C4NC24)C13
Rotational constants A, B, C (GHz): 3.99194, 1.659, 1.50545
Dipole moment mu (Debye): 3.0914
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 916.4874
Zero-point vibrational energy (Hartree): 0.149957
Internal energy at 0 K (Hartree): -401.8378
Internal energy at 298.15 K (Hartree): -401.831582
Enthalpy at 298.15 K (Hartree): -401.830638
Free energy at 298.15 K (Hartree): -401.8679
Heat capacity at 298.15 K (cal/mol K): 27.201
Atomization energy at 0 K (kcal/mol): -1731.6104579911
Atomization energy at 298.15 K (kcal/mol): -1743.7069489841
Atomization enthalpy at 298.15 K (kcal/mol): -1753.782860997
Atomization free energy at 298.15 K (kcal/mol): -1607.6209546811