Molecule SMILES: C1CC23OC4C2N1C34
Rotational constants A, B, C (GHz): 4.53794, 2.62441, 2.10879
Dipole moment mu (Debye): 1.2236
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 664.4964
Zero-point vibrational energy (Hartree): 0.120457
Internal energy at 0 K (Hartree): -362.518522
Internal energy at 298.15 K (Hartree): -362.51323
Enthalpy at 298.15 K (Hartree): -362.512286
Free energy at 298.15 K (Hartree): -362.547508
Heat capacity at 298.15 K (cal/mol K): 22.524
Atomization energy at 0 K (kcal/mol): -1435.4513103511
Atomization energy at 298.15 K (kcal/mol): -1445.462588937
Atomization enthalpy at 298.15 K (kcal/mol): -1453.760140444
Atomization free energy at 298.15 K (kcal/mol): -1333.260842192