Molecule SMILES: NC(C#N)C12CC(C1)N2
Rotational constants A, B, C (GHz): 2.86057, 1.37231, 1.1176
Dipole moment mu (Debye): 4.5016
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1117.5096
Zero-point vibrational energy (Hartree): 0.14946
Internal energy at 0 K (Hartree): -398.061084
Internal energy at 298.15 K (Hartree): -398.052821
Enthalpy at 298.15 K (Hartree): -398.051877
Free energy at 298.15 K (Hartree): -398.094202
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1710.848067708
Atomization energy at 298.15 K (kcal/mol): -1721.660675287
Atomization enthalpy at 298.15 K (kcal/mol): -1731.7365873
Atomization free energy at 298.15 K (kcal/mol): -1588.392196394