Molecule SMILES: C1OC23C=CCC2NC13
Rotational constants A, B, C (GHz): 3.25541, 1.72833, 1.34199
Dipole moment mu (Debye): 2.413
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 969.7864
Zero-point vibrational energy (Hartree): 0.150108
Internal energy at 0 K (Hartree): -401.906827
Internal energy at 298.15 K (Hartree): -401.899964
Enthalpy at 298.15 K (Hartree): -401.89902
Free energy at 298.15 K (Hartree): -401.937978
Heat capacity at 298.15 K (cal/mol K): 28.001
Atomization energy at 0 K (kcal/mol): -1774.9255217341
Atomization energy at 298.15 K (kcal/mol): -1786.617269422
Atomization enthalpy at 298.15 K (kcal/mol): -1796.693181435
Atomization free energy at 298.15 K (kcal/mol): -1651.595530383