Molecule SMILES: CCc1[nH]ncn1
Rotational constants A, B, C (GHz): 7.27666, 1.94758, 1.64976
Dipole moment mu (Debye): 3.0213
Isotropic polarizability alpha (Bohr^3): 58.19
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 752.8529
Zero-point vibrational energy (Hartree): 0.116214
Internal energy at 0 K (Hartree): -320.793141
Internal energy at 298.15 K (Hartree): -320.786681
Enthalpy at 298.15 K (Hartree): -320.785737
Free energy at 298.15 K (Hartree): -320.82436
Heat capacity at 298.15 K (cal/mol K): 22.751
Atomization energy at 0 K (kcal/mol): -1350.750145531
Atomization energy at 298.15 K (kcal/mol): -1359.138685843
Atomization enthalpy at 298.15 K (kcal/mol): -1366.843868854
Atomization free energy at 298.15 K (kcal/mol): -1258.727833208