Molecule SMILES: CC(=Nc1cn[nH]n1)N
Rotational constants A, B, C (GHz): 5.04305, 1.01773, 0.85133
Dipole moment mu (Debye): 3.5328
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1303.8207
Zero-point vibrational energy (Hartree): 0.125977
Internal energy at 0 K (Hartree): -430.272654
Internal energy at 298.15 K (Hartree): -430.264081
Enthalpy at 298.15 K (Hartree): -430.263137
Free energy at 298.15 K (Hartree): -430.306316
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1546.40180415
Atomization energy at 298.15 K (kcal/mol): -1555.241523433
Atomization enthalpy at 298.15 K (kcal/mol): -1564.131443436
Atomization free energy at 298.15 K (kcal/mol): -1437.042045666