Molecule SMILES: C1CC1N=c2[nH]nn[nH]2
Rotational constants A, B, C (GHz): 5.47879, 0.96825, 0.86566
Dipole moment mu (Debye): 1.019
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1298.2513
Zero-point vibrational energy (Hartree): 0.125167
Internal energy at 0 K (Hartree): -430.193614
Internal energy at 298.15 K (Hartree): -430.18548
Enthalpy at 298.15 K (Hartree): -430.184536
Free energy at 298.15 K (Hartree): -430.227644
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1496.80349279
Atomization energy at 298.15 K (kcal/mol): -1505.918688524
Atomization enthalpy at 298.15 K (kcal/mol): -1514.808608527
Atomization free energy at 298.15 K (kcal/mol): -1387.674657618