Molecule SMILES: CC12NC1(C)C1NC21
Rotational constants A, B, C (GHz): 2.70328, 2.43667, 1.81076
Dipole moment mu (Debye): 2.0603
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 830.6242
Zero-point vibrational energy (Hartree): 0.154129
Internal energy at 0 K (Hartree): -343.91726
Internal energy at 298.15 K (Hartree): -343.909686
Enthalpy at 298.15 K (Hartree): -343.908742
Free energy at 298.15 K (Hartree): -343.948513
Heat capacity at 298.15 K (cal/mol K): 29.558
Atomization energy at 0 K (kcal/mol): -1673.049435584
Atomization energy at 298.15 K (kcal/mol): -1684.2943968641
Atomization enthalpy at 298.15 K (kcal/mol): -1694.370936386
Atomization free energy at 298.15 K (kcal/mol): -1552.173004423