Molecule SMILES: C1NC11CN2CC=CC12
Rotational constants A, B, C (GHz): 3.72088, 1.39017, 1.18405
Dipole moment mu (Debye): 2.2407
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1078.4726
Zero-point vibrational energy (Hartree): 0.161667
Internal energy at 0 K (Hartree): -382.019699
Internal energy at 298.15 K (Hartree): -382.012417
Enthalpy at 298.15 K (Hartree): -382.011472
Free energy at 298.15 K (Hartree): -382.051502
Heat capacity at 298.15 K (cal/mol K): 29.214
Atomization energy at 0 K (kcal/mol): -1833.482779087
Atomization energy at 298.15 K (kcal/mol): -1845.8001532481
Atomization enthalpy at 298.15 K (kcal/mol): -1856.468433757
Atomization free energy at 298.15 K (kcal/mol): -1703.824359471