Molecule SMILES: CCC1=NNN=CC1=N
Rotational constants A, B, C (GHz): 2.65917, 1.50457, 0.97222
Dipole moment mu (Debye): 1.7968
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1183.9797
Zero-point vibrational energy (Hartree): 0.137635
Internal energy at 0 K (Hartree): -414.178951
Internal energy at 298.15 K (Hartree): -414.170679
Enthalpy at 298.15 K (Hartree): -414.169735
Free energy at 298.15 K (Hartree): -414.212246
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1636.206499667
Atomization energy at 298.15 K (kcal/mol): -1646.124279412
Atomization enthalpy at 298.15 K (kcal/mol): -1655.60719542
Atomization free energy at 298.15 K (kcal/mol): -1520.239071413