Molecule SMILES: Cc1c(nco1)C(=N)N
Rotational constants A, B, C (GHz): 2.70402, 1.55181, 0.99331
Dipole moment mu (Debye): 1.302
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1136.7913
Zero-point vibrational energy (Hartree): 0.125569
Internal energy at 0 K (Hartree): -434.12173
Internal energy at 298.15 K (Hartree): -434.113349
Enthalpy at 298.15 K (Hartree): -434.112405
Free energy at 298.15 K (Hartree): -434.154922
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1612.5707456731
Atomization energy at 298.15 K (kcal/mol): -1621.5315741931
Atomization enthalpy at 298.15 K (kcal/mol): -1630.421494196
Atomization free energy at 298.15 K (kcal/mol): -1503.276248125