Molecule SMILES: C1CC23OCC12C1NC31
Rotational constants A, B, C (GHz): 2.71587, 2.04825, 1.73306
Dipole moment mu (Debye): 1.8395
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 870.7443
Zero-point vibrational energy (Hartree): 0.14931
Internal energy at 0 K (Hartree): -401.83009
Internal energy at 298.15 K (Hartree): -401.823408
Enthalpy at 298.15 K (Hartree): -401.822464
Free energy at 298.15 K (Hartree): -401.860663
Heat capacity at 298.15 K (cal/mol K): 28.094
Atomization energy at 0 K (kcal/mol): -1726.7723636011
Atomization energy at 298.15 K (kcal/mol): -1738.577690418
Atomization enthalpy at 298.15 K (kcal/mol): -1748.653602431
Atomization free energy at 298.15 K (kcal/mol): -1603.079672048