Molecule SMILES: CC1=NC(=N)NC(=O)N1
Rotational constants A, B, C (GHz): 2.02527, 1.92986, 0.99433
Dipole moment mu (Debye): 4.2681
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1124.1513
Zero-point vibrational energy (Hartree): 0.115114
Internal energy at 0 K (Hartree): -450.220974
Internal energy at 298.15 K (Hartree): -450.213056
Enthalpy at 298.15 K (Hartree): -450.212112
Free energy at 298.15 K (Hartree): -450.253791
Heat capacity at 298.15 K (cal/mol K): 29.259
Atomization energy at 0 K (kcal/mol): -1526.243077525
Atomization energy at 298.15 K (kcal/mol): -1534.605262459
Atomization enthalpy at 298.15 K (kcal/mol): -1542.902186457
Atomization free energy at 298.15 K (kcal/mol): -1423.090638069