Molecule SMILES: CN1C2C3CN3C2C1=O
Rotational constants A, B, C (GHz): 2.75578, 1.7262, 1.39943
Dipole moment mu (Debye): 4.0625
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 967.2965
Zero-point vibrational energy (Hartree): 0.136847
Internal energy at 0 K (Hartree): -417.960604
Internal energy at 298.15 K (Hartree): -417.952972
Enthalpy at 298.15 K (Hartree): -417.952028
Free energy at 298.15 K (Hartree): -417.992851
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1660.066901883
Atomization energy at 298.15 K (kcal/mol): -1670.386914897
Atomization enthalpy at 298.15 K (kcal/mol): -1679.869830905
Atomization free energy at 298.15 K (kcal/mol): -1543.802034363