Molecule SMILES: N=C1N=CN=C2CCN12
Rotational constants A, B, C (GHz): 2.68798, 2.05361, 1.18169
Dipole moment mu (Debye): 3.4808
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 976.9491
Zero-point vibrational energy (Hartree): 0.116612
Internal energy at 0 K (Hartree): -413.01652
Internal energy at 298.15 K (Hartree): -413.009761
Enthalpy at 298.15 K (Hartree): -413.008817
Free energy at 298.15 K (Hartree): -413.047864
Heat capacity at 298.15 K (cal/mol K): 25.773
Atomization energy at 0 K (kcal/mol): -1534.622205202
Atomization energy at 298.15 K (kcal/mol): -1543.712300576
Atomization enthalpy at 298.15 K (kcal/mol): -1552.009224574
Atomization free energy at 298.15 K (kcal/mol): -1430.801468661