Molecule SMILES: NC(=O)C(=N)N1CC1
Rotational constants A, B, C (GHz): 3.86746, 1.71327, 1.23078
Dipole moment mu (Debye): 1.9968
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 944.6069
Zero-point vibrational energy (Hartree): 0.119313
Internal energy at 0 K (Hartree): -395.988472
Internal energy at 298.15 K (Hartree): -395.980529
Enthalpy at 298.15 K (Hartree): -395.979585
Free energy at 298.15 K (Hartree): -396.021129
Heat capacity at 298.15 K (cal/mol K): 28.76
Atomization energy at 0 K (kcal/mol): -1432.798202299
Atomization energy at 298.15 K (kcal/mol): -1441.144699508
Atomization enthalpy at 298.15 K (kcal/mol): -1449.442251015
Atomization free energy at 298.15 K (kcal/mol): -1332.295105841