Molecule SMILES: C1OC23COC4C2NC134
Rotational constants A, B, C (GHz): 2.96721, 2.18719, 1.67758
Dipole moment mu (Debye): 0.812
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 820.8197
Zero-point vibrational energy (Hartree): 0.126117
Internal energy at 0 K (Hartree): -437.723339
Internal energy at 298.15 K (Hartree): -437.717297
Enthalpy at 298.15 K (Hartree): -437.716353
Free energy at 298.15 K (Hartree): -437.753369
Heat capacity at 298.15 K (cal/mol K): 25.549
Atomization energy at 0 K (kcal/mol): -1523.4519174931
Atomization energy at 298.15 K (kcal/mol): -1533.881117073
Atomization enthalpy at 298.15 K (kcal/mol): -1542.7710370761
Atomization free energy at 298.15 K (kcal/mol): -1412.5334266531