Molecule SMILES: C1OC2C3C4NC3C24O1
Rotational constants A, B, C (GHz): 3.9878, 1.68796, 1.45454
Dipole moment mu (Debye): 1.8517
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 891.421
Zero-point vibrational energy (Hartree): 0.125889
Internal energy at 0 K (Hartree): -437.743036
Internal energy at 298.15 K (Hartree): -437.736772
Enthalpy at 298.15 K (Hartree): -437.735827
Free energy at 298.15 K (Hartree): -437.773686
Heat capacity at 298.15 K (cal/mol K): 25.423
Atomization energy at 0 K (kcal/mol): -1535.8119622661
Atomization energy at 298.15 K (kcal/mol): -1546.101854848
Atomization enthalpy at 298.15 K (kcal/mol): -1554.991147342
Atomization free energy at 298.15 K (kcal/mol): -1425.2825270061