Molecule SMILES: Cc1c(nco1)NC=N
Rotational constants A, B, C (GHz): 3.09067, 1.35998, 0.9582
Dipole moment mu (Debye): 1.4173
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1171.4349
Zero-point vibrational energy (Hartree): 0.125951
Internal energy at 0 K (Hartree): -434.106448
Internal energy at 298.15 K (Hartree): -434.098182
Enthalpy at 298.15 K (Hartree): -434.097238
Free energy at 298.15 K (Hartree): -434.140453
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1602.981153135
Atomization energy at 298.15 K (kcal/mol): -1612.01414519
Atomization enthalpy at 298.15 K (kcal/mol): -1620.904065193
Atomization free energy at 298.15 K (kcal/mol): -1494.196820404