Molecule SMILES: c1cn[nH]c1CN2CC2
Rotational constants A, B, C (GHz): 5.01932, 0.941, 0.87767
Dipole moment mu (Debye): 3.4657
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1342.2098
Zero-point vibrational energy (Hartree): 0.150459
Internal energy at 0 K (Hartree): -398.116057
Internal energy at 298.15 K (Hartree): -398.108205
Enthalpy at 298.15 K (Hartree): -398.107261
Free energy at 298.15 K (Hartree): -398.14942
Heat capacity at 298.15 K (cal/mol K): 29.316
Atomization energy at 0 K (kcal/mol): -1745.344119965
Atomization energy at 298.15 K (kcal/mol): -1756.4146337431
Atomization enthalpy at 298.15 K (kcal/mol): -1766.490545756
Atomization free energy at 298.15 K (kcal/mol): -1623.0419883561