Molecule SMILES: CCN1C2C3N4C3C1C24
Rotational constants A, B, C (GHz): 4.22633, 1.33308, 1.31597
Dipole moment mu (Debye): 1.7491
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1046.8377
Zero-point vibrational energy (Hartree): 0.160899
Internal energy at 0 K (Hartree): -381.968582
Internal energy at 298.15 K (Hartree): -381.961482
Enthalpy at 298.15 K (Hartree): -381.960538
Free energy at 298.15 K (Hartree): -382.000226
Heat capacity at 298.15 K (cal/mol K): 28.554
Atomization energy at 0 K (kcal/mol): -1801.406401534
Atomization energy at 298.15 K (kcal/mol): -1813.837982333
Atomization enthalpy at 298.15 K (kcal/mol): -1824.506890351
Atomization free energy at 298.15 K (kcal/mol): -1671.648207987