Molecule SMILES: N=C1CC(=N)NC(=O)N1
Rotational constants A, B, C (GHz): 1.97463, 1.91436, 0.99325
Dipole moment mu (Debye): 1.2002
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1115.2948
Zero-point vibrational energy (Hartree): 0.115745
Internal energy at 0 K (Hartree): -450.202179
Internal energy at 298.15 K (Hartree): -450.194558
Enthalpy at 298.15 K (Hartree): -450.193614
Free energy at 298.15 K (Hartree): -450.23479
Heat capacity at 298.15 K (cal/mol K): 28.781
Atomization energy at 0 K (kcal/mol): -1514.44904587
Atomization energy at 298.15 K (kcal/mol): -1522.997600977
Atomization enthalpy at 298.15 K (kcal/mol): -1531.2945249751
Atomization free energy at 298.15 K (kcal/mol): -1411.16733956