Molecule SMILES: CC1C2NC2C2CN12
Rotational constants A, B, C (GHz): 3.00785, 2.62071, 1.84353
Dipole moment mu (Debye): 2.2244
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 786.5393
Zero-point vibrational energy (Hartree): 0.156417
Internal energy at 0 K (Hartree): -343.935324
Internal energy at 298.15 K (Hartree): -343.9287
Enthalpy at 298.15 K (Hartree): -343.927756
Free energy at 298.15 K (Hartree): -343.965658
Heat capacity at 298.15 K (cal/mol K): 27.023
Atomization energy at 0 K (kcal/mol): -1684.38475816
Atomization energy at 298.15 K (kcal/mol): -1696.22585299
Atomization enthalpy at 298.15 K (kcal/mol): -1706.302392512
Atomization free energy at 298.15 K (kcal/mol): -1562.931646228