Molecule SMILES: NC(=N)NC(=O)C1CN1
Rotational constants A, B, C (GHz): 4.62491, 0.87291, 0.77724
Dipole moment mu (Debye): 1.8643
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1440.5114
Zero-point vibrational energy (Hartree): 0.137573
Internal energy at 0 K (Hartree): -451.345132
Internal energy at 298.15 K (Hartree): -451.336277
Enthalpy at 298.15 K (Hartree): -451.335333
Free energy at 298.15 K (Hartree): -451.379347
Heat capacity at 298.15 K (cal/mol K): 32.679
Atomization energy at 0 K (kcal/mol): -1603.810720033
Atomization energy at 298.15 K (kcal/mol): -1613.362034522
Atomization enthalpy at 298.15 K (kcal/mol): -1622.84495053
Atomization free energy at 298.15 K (kcal/mol): -1488.164576387