Molecule SMILES: C1C2CCC3=C2N1N=C3
Rotational constants A, B, C (GHz): 3.00363, 2.18825, 1.45424
Dipole moment mu (Debye): 3.4445
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 885.8525
Zero-point vibrational energy (Hartree): 0.139877
Internal energy at 0 K (Hartree): -380.808485
Internal energy at 298.15 K (Hartree): -380.802167
Enthalpy at 298.15 K (Hartree): -380.801223
Free energy at 298.15 K (Hartree): -380.839011
Heat capacity at 298.15 K (cal/mol K): 25.849
Atomization energy at 0 K (kcal/mol): -1701.2867130751
Atomization energy at 298.15 K (kcal/mol): -1712.4319004241
Atomization enthalpy at 298.15 K (kcal/mol): -1721.914816432
Atomization free energy at 298.15 K (kcal/mol): -1584.1979262381