Molecule SMILES: NC(=N)C(=O)C1CN1
Rotational constants A, B, C (GHz): 4.38959, 1.43242, 1.16802
Dipole moment mu (Debye): 3.2895
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1002.9513
Zero-point vibrational energy (Hartree): 0.119629
Internal energy at 0 K (Hartree): -395.978073
Internal energy at 298.15 K (Hartree): -395.970091
Enthalpy at 298.15 K (Hartree): -395.969147
Free energy at 298.15 K (Hartree): -396.01078
Heat capacity at 298.15 K (cal/mol K): 28.903
Atomization energy at 0 K (kcal/mol): -1426.272736208
Atomization energy at 298.15 K (kcal/mol): -1434.594760566
Atomization enthalpy at 298.15 K (kcal/mol): -1442.892312073
Atomization free energy at 298.15 K (kcal/mol): -1325.8010152