Molecule SMILES: CC1CNC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.33762, 1.61206, 1.08274
Dipole moment mu (Debye): 6.4345
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1130.1543
Zero-point vibrational energy (Hartree): 0.148988
Internal energy at 0 K (Hartree): -435.307585
Internal energy at 298.15 K (Hartree): -435.298981
Enthalpy at 298.15 K (Hartree): -435.298037
Free energy at 298.15 K (Hartree): -435.340992
Heat capacity at 298.15 K (cal/mol K): 31.883
Atomization energy at 0 K (kcal/mol): -1728.853810954
Atomization energy at 298.15 K (kcal/mol): -1739.4518104551
Atomization enthalpy at 298.15 K (kcal/mol): -1749.527722468
Atomization free energy at 298.15 K (kcal/mol): -1606.3232660691