Molecule SMILES: CC12CN1CC21CN1
Rotational constants A, B, C (GHz): 3.266, 2.09384, 1.64592
Dipole moment mu (Debye): 2.3153
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 854.614
Zero-point vibrational energy (Hartree): 0.154285
Internal energy at 0 K (Hartree): -343.911827
Internal energy at 298.15 K (Hartree): -343.904411
Enthalpy at 298.15 K (Hartree): -343.903467
Free energy at 298.15 K (Hartree): -343.943069
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1669.640179187
Atomization energy at 298.15 K (kcal/mol): -1680.984286889
Atomization enthalpy at 298.15 K (kcal/mol): -1691.060826411
Atomization free energy at 298.15 K (kcal/mol): -1548.756845427