Molecule SMILES: C1CC23NC4C(OC24)C13
Rotational constants A, B, C (GHz): 2.94432, 2.11987, 1.68893
Dipole moment mu (Debye): 1.6615
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 855.2982
Zero-point vibrational energy (Hartree): 0.150853
Internal energy at 0 K (Hartree): -401.855375
Internal energy at 298.15 K (Hartree): -401.849343
Enthalpy at 298.15 K (Hartree): -401.848399
Free energy at 298.15 K (Hartree): -401.88535
Heat capacity at 298.15 K (cal/mol K): 26.455
Atomization energy at 0 K (kcal/mol): -1742.638928666
Atomization energy at 298.15 K (kcal/mol): -1754.852136333
Atomization enthalpy at 298.15 K (kcal/mol): -1764.928048346
Atomization free energy at 298.15 K (kcal/mol): -1618.5709867311