Molecule SMILES: NC1=NCC2CC2C1=O
Rotational constants A, B, C (GHz): 2.58527, 1.75768, 1.21258
Dipole moment mu (Debye): 1.4933
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1026.4279
Zero-point vibrational energy (Hartree): 0.138475
Internal energy at 0 K (Hartree): -418.036866
Internal energy at 298.15 K (Hartree): -418.029289
Enthalpy at 298.15 K (Hartree): -418.028345
Free energy at 298.15 K (Hartree): -418.068681
Heat capacity at 298.15 K (cal/mol K): 30.083
Atomization energy at 0 K (kcal/mol): -1707.921993241
Atomization energy at 298.15 K (kcal/mol): -1718.27651925
Atomization enthalpy at 298.15 K (kcal/mol): -1727.759435258
Atomization free energy at 298.15 K (kcal/mol): -1591.386041833