Molecule SMILES: CNC1(C=O)C2CC1N2
Rotational constants A, B, C (GHz): 2.16919, 1.81784, 1.19543
Dipole moment mu (Debye): 3.1119
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1080.295
Zero-point vibrational energy (Hartree): 0.158897
Internal energy at 0 K (Hartree): -419.119685
Internal energy at 298.15 K (Hartree): -419.11097
Enthalpy at 298.15 K (Hartree): -419.110026
Free energy at 298.15 K (Hartree): -419.15361
Heat capacity at 298.15 K (cal/mol K): 32.381
Atomization energy at 0 K (kcal/mol): -1759.549041198
Atomization energy at 298.15 K (kcal/mol): -1770.966567453
Atomization enthalpy at 298.15 K (kcal/mol): -1781.635475471
Atomization free energy at 298.15 K (kcal/mol): -1630.966172008