Molecule SMILES: O=C1CCN2CCN=C12
Rotational constants A, B, C (GHz): 3.01805, 1.62818, 1.09486
Dipole moment mu (Debye): 4.9405
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 1071.3595
Zero-point vibrational energy (Hartree): 0.138797
Internal energy at 0 K (Hartree): -418.040873
Internal energy at 298.15 K (Hartree): -418.033556
Enthalpy at 298.15 K (Hartree): -418.032612
Free energy at 298.15 K (Hartree): -418.072861
Heat capacity at 298.15 K (cal/mol K): 27.724
Atomization energy at 0 K (kcal/mol): -1710.436421804
Atomization energy at 298.15 K (kcal/mol): -1720.954100153
Atomization enthalpy at 298.15 K (kcal/mol): -1730.437016161
Atomization free energy at 298.15 K (kcal/mol): -1594.009029453