Molecule SMILES: N=C1CC2C3NC2C3O1
Rotational constants A, B, C (GHz): 4.33211, 1.42194, 1.22687
Dipole moment mu (Debye): 2.1276
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1005.9644
Zero-point vibrational energy (Hartree): 0.13932
Internal energy at 0 K (Hartree): -417.956634
Internal energy at 298.15 K (Hartree): -417.950084
Enthalpy at 298.15 K (Hartree): -417.94914
Free energy at 298.15 K (Hartree): -417.98792
Heat capacity at 298.15 K (cal/mol K): 26.595
Atomization energy at 0 K (kcal/mol): -1657.575691153
Atomization energy at 298.15 K (kcal/mol): -1668.574668905
Atomization enthalpy at 298.15 K (kcal/mol): -1678.057584913
Atomization free energy at 298.15 K (kcal/mol): -1540.707787484