Molecule SMILES: NC12CC(C1)NC2C#N
Rotational constants A, B, C (GHz): 2.65249, 1.63566, 1.26497
Dipole moment mu (Debye): 4.2845
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1023.6015
Zero-point vibrational energy (Hartree): 0.150469
Internal energy at 0 K (Hartree): -398.110682
Internal energy at 298.15 K (Hartree): -398.102946
Enthalpy at 298.15 K (Hartree): -398.102002
Free energy at 298.15 K (Hartree): -398.142657
Heat capacity at 298.15 K (cal/mol K): 30.847
Atomization energy at 0 K (kcal/mol): -1741.97125909
Atomization energy at 298.15 K (kcal/mol): -1753.114563912
Atomization enthalpy at 298.15 K (kcal/mol): -1763.190475925
Atomization free energy at 298.15 K (kcal/mol): -1618.798144989