Molecule SMILES: c1c(ocn1)NC=N
Rotational constants A, B, C (GHz): 5.43323, 1.44869, 1.34384
Dipole moment mu (Debye): 3.6676
Isotropic polarizability alpha (Bohr^3): 61.3
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 902.877
Zero-point vibrational energy (Hartree): 0.097294
Internal energy at 0 K (Hartree): -394.802469
Internal energy at 298.15 K (Hartree): -394.795422
Enthalpy at 298.15 K (Hartree): -394.794478
Free energy at 298.15 K (Hartree): -394.834933
Heat capacity at 298.15 K (cal/mol K): 24.529
Atomization energy at 0 K (kcal/mol): -1316.422265686
Atomization energy at 298.15 K (kcal/mol): -1323.553905471
Atomization enthalpy at 298.15 K (kcal/mol): -1330.665464968
Atomization free energy at 298.15 K (kcal/mol): -1229.169021763