Molecule SMILES: CNC1=NCC(=O)N1
Rotational constants A, B, C (GHz): 6.2936, 1.30895, 1.09963
Dipole moment mu (Debye): 4.1904
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1036.0096
Zero-point vibrational energy (Hartree): 0.120204
Internal energy at 0 K (Hartree): -396.035309
Internal energy at 298.15 K (Hartree): -396.027555
Enthalpy at 298.15 K (Hartree): -396.026611
Free energy at 298.15 K (Hartree): -396.067531
Heat capacity at 298.15 K (cal/mol K): 27.856
Atomization energy at 0 K (kcal/mol): -1462.188841332
Atomization energy at 298.15 K (kcal/mol): -1470.653937742
Atomization enthalpy at 298.15 K (kcal/mol): -1478.951489249
Atomization free energy at 298.15 K (kcal/mol): -1361.412778459