Molecule SMILES: O1C=CN=CN=CN=C1
Rotational constants A, B, C (GHz): 2.42619, 2.13, 1.3551
Dipole moment mu (Debye): 1.7463
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 908.8922
Zero-point vibrational energy (Hartree): 0.102704
Internal energy at 0 K (Hartree): -432.861477
Internal energy at 298.15 K (Hartree): -432.854407
Enthalpy at 298.15 K (Hartree): -432.853463
Free energy at 298.15 K (Hartree): -432.892942
Heat capacity at 298.15 K (cal/mol K): 26.443
Atomization energy at 0 K (kcal/mol): -1449.60226581
Atomization energy at 298.15 K (kcal/mol): -1457.608653141
Atomization enthalpy at 298.15 K (kcal/mol): -1465.312581134
Atomization free energy at 298.15 K (kcal/mol): -1352.595021991