Molecule SMILES: CN=C1NC(=O)NC=N1
Rotational constants A, B, C (GHz): 3.93584, 1.19487, 0.9218
Dipole moment mu (Debye): 3.0603
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1204.8644
Zero-point vibrational energy (Hartree): 0.115033
Internal energy at 0 K (Hartree): -450.202283
Internal energy at 298.15 K (Hartree): -450.194307
Enthalpy at 298.15 K (Hartree): -450.193363
Free energy at 298.15 K (Hartree): -450.235302
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1514.514306806
Atomization energy at 298.15 K (kcal/mol): -1522.840096218
Atomization enthalpy at 298.15 K (kcal/mol): -1531.137020216
Atomization free energy at 298.15 K (kcal/mol): -1411.488624168