Molecule SMILES: NC1C2CCC1(N2)C#N
Rotational constants A, B, C (GHz): 2.62856, 1.50021, 1.2945
Dipole moment mu (Debye): 3.5723
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1043.0639
Zero-point vibrational energy (Hartree): 0.151065
Internal energy at 0 K (Hartree): -398.113273
Internal energy at 298.15 K (Hartree): -398.105549
Enthalpy at 298.15 K (Hartree): -398.104605
Free energy at 298.15 K (Hartree): -398.14518
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -1743.597134909
Atomization energy at 298.15 K (kcal/mol): -1754.7479698391
Atomization enthalpy at 298.15 K (kcal/mol): -1764.823881852
Atomization free energy at 298.15 K (kcal/mol): -1620.381350196