Molecule SMILES: Cc1nc(co1)C(=N)N
Rotational constants A, B, C (GHz): 4.1712, 1.09634, 0.87367
Dipole moment mu (Debye): 2.3864
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1283.6241
Zero-point vibrational energy (Hartree): 0.125271
Internal energy at 0 K (Hartree): -434.121902
Internal energy at 298.15 K (Hartree): -434.113389
Enthalpy at 298.15 K (Hartree): -434.112445
Free energy at 298.15 K (Hartree): -434.155403
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1612.678677221
Atomization energy at 298.15 K (kcal/mol): -1621.556674553
Atomization enthalpy at 298.15 K (kcal/mol): -1630.446594556
Atomization free energy at 298.15 K (kcal/mol): -1503.578079954