Molecule SMILES: C1OC23CC4CC2N4C13
Rotational constants A, B, C (GHz): 3.67458, 1.7505, 1.643
Dipole moment mu (Debye): 0.8417
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 880.1923
Zero-point vibrational energy (Hartree): 0.150578
Internal energy at 0 K (Hartree): -401.829755
Internal energy at 298.15 K (Hartree): -401.823751
Enthalpy at 298.15 K (Hartree): -401.822807
Free energy at 298.15 K (Hartree): -401.859661
Heat capacity at 298.15 K (cal/mol K): 26.368
Atomization energy at 0 K (kcal/mol): -1726.562148086
Atomization energy at 298.15 K (kcal/mol): -1738.7929260051
Atomization enthalpy at 298.15 K (kcal/mol): -1748.868838018
Atomization free energy at 298.15 K (kcal/mol): -1602.45090803