Molecule SMILES: N=C1CNCC(=O)N1
Rotational constants A, B, C (GHz): 3.37846, 1.95563, 1.2884
Dipole moment mu (Debye): 0.6148
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 898.0369
Zero-point vibrational energy (Hartree): 0.122228
Internal energy at 0 K (Hartree): -396.023192
Internal energy at 298.15 K (Hartree): -396.016292
Enthalpy at 298.15 K (Hartree): -396.015348
Free energy at 298.15 K (Hartree): -396.054556
Heat capacity at 298.15 K (cal/mol K): 26.062
Atomization energy at 0 K (kcal/mol): -1454.585314779
Atomization energy at 298.15 K (kcal/mol): -1463.5863038751
Atomization enthalpy at 298.15 K (kcal/mol): -1471.883855382
Atomization free energy at 298.15 K (kcal/mol): -1353.270849184