Molecule SMILES: CCC1=NC(=N)ON=N1
Rotational constants A, B, C (GHz): 2.99772, 1.34268, 0.94084
Dipole moment mu (Debye): 2.497
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.1099
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 1197.2353
Zero-point vibrational energy (Hartree): 0.110599
Internal energy at 0 K (Hartree): -450.084099
Internal energy at 298.15 K (Hartree): -450.075666
Enthalpy at 298.15 K (Hartree): -450.074722
Free energy at 298.15 K (Hartree): -450.118329
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1440.35278315
Atomization energy at 298.15 K (kcal/mol): -1448.391800949
Atomization enthalpy at 298.15 K (kcal/mol): -1456.688724947
Atomization free energy at 298.15 K (kcal/mol): -1338.087013911