Molecule SMILES: C1C2C3CCCN=C3N12
Rotational constants A, B, C (GHz): 3.26306, 1.59764, 1.28566
Dipole moment mu (Debye): 3.498
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1021.4735
Zero-point vibrational energy (Hartree): 0.162554
Internal energy at 0 K (Hartree): -382.030688
Internal energy at 298.15 K (Hartree): -382.023528
Enthalpy at 298.15 K (Hartree): -382.022584
Free energy at 298.15 K (Hartree): -382.062247
Heat capacity at 298.15 K (cal/mol K): 28.786
Atomization energy at 0 K (kcal/mol): -1840.3784754881
Atomization energy at 298.15 K (kcal/mol): -1852.7724057471
Atomization enthalpy at 298.15 K (kcal/mol): -1863.441313765
Atomization free energy at 298.15 K (kcal/mol): -1710.5669436761