Molecule SMILES: CCC1=NOC(=N)C=N1
Rotational constants A, B, C (GHz): 4.71757, 1.06414, 0.8776
Dipole moment mu (Debye): 1.5998
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0898
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1290.8643
Zero-point vibrational energy (Hartree): 0.123882
Internal energy at 0 K (Hartree): -434.048727
Internal energy at 298.15 K (Hartree): -434.040508
Enthalpy at 298.15 K (Hartree): -434.039563
Free energy at 298.15 K (Hartree): -434.082093
Heat capacity at 298.15 K (cal/mol K): 30.082
Atomization energy at 0 K (kcal/mol): -1566.760706146
Atomization energy at 298.15 K (kcal/mol): -1575.823191124
Atomization enthalpy at 298.15 K (kcal/mol): -1584.712483618
Atomization free energy at 298.15 K (kcal/mol): -1457.575395164