Molecule SMILES: CN1C2C3C4C1C2CN34
Rotational constants A, B, C (GHz): 3.75777, 1.76814, 1.60298
Dipole moment mu (Debye): 0.7661
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 900.1063
Zero-point vibrational energy (Hartree): 0.163123
Internal energy at 0 K (Hartree): -382.018595
Internal energy at 298.15 K (Hartree): -382.012283
Enthalpy at 298.15 K (Hartree): -382.011339
Free energy at 298.15 K (Hartree): -382.048848
Heat capacity at 298.15 K (cal/mol K): 27.09
Atomization energy at 0 K (kcal/mol): -1832.790009151
Atomization energy at 298.15 K (kcal/mol): -1845.7160670421
Atomization enthalpy at 298.15 K (kcal/mol): -1856.38497506
Atomization free energy at 298.15 K (kcal/mol): -1702.1589505851