Molecule SMILES: c1nncn1CC(=O)N
Rotational constants A, B, C (GHz): 4.68121, 1.01236, 0.89055
Dipole moment mu (Debye): 8.7198
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1246.9401
Zero-point vibrational energy (Hartree): 0.113964
Internal energy at 0 K (Hartree): -450.164227
Internal energy at 298.15 K (Hartree): -450.155891
Enthalpy at 298.15 K (Hartree): -450.154947
Free energy at 298.15 K (Hartree): -450.198929
Heat capacity at 298.15 K (cal/mol K): 29.157
Atomization energy at 0 K (kcal/mol): -1490.633824302
Atomization energy at 298.15 K (kcal/mol): -1498.733710474
Atomization enthalpy at 298.15 K (kcal/mol): -1507.030634472
Atomization free energy at 298.15 K (kcal/mol): -1388.664239311