Molecule SMILES: CCC1=NC(=N)N=CN1
Rotational constants A, B, C (GHz): 2.95958, 1.33875, 0.93233
Dipole moment mu (Debye): 6.8887
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1231.6476
Zero-point vibrational energy (Hartree): 0.137855
Internal energy at 0 K (Hartree): -414.233875
Internal energy at 298.15 K (Hartree): -414.225435
Enthalpy at 298.15 K (Hartree): -414.224491
Free energy at 298.15 K (Hartree): -414.268
Heat capacity at 298.15 K (cal/mol K): 30.634
Atomization energy at 0 K (kcal/mol): -1670.671803983
Atomization energy at 298.15 K (kcal/mol): -1680.484162216
Atomization enthalpy at 298.15 K (kcal/mol): -1689.967078224
Atomization free energy at 298.15 K (kcal/mol): -1555.225208199