Molecule SMILES: CC1(N)CC2NC12C#N
Rotational constants A, B, C (GHz): 2.31327, 1.59265, 1.27274
Dipole moment mu (Debye): 4.3667
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1064.8067
Zero-point vibrational energy (Hartree): 0.147849
Internal energy at 0 K (Hartree): -398.095233
Internal energy at 298.15 K (Hartree): -398.086541
Enthalpy at 298.15 K (Hartree): -398.085597
Free energy at 298.15 K (Hartree): -398.128056
Heat capacity at 298.15 K (cal/mol K): 33.52
Atomization energy at 0 K (kcal/mol): -1732.276872549
Atomization energy at 298.15 K (kcal/mol): -1742.8202787671
Atomization enthalpy at 298.15 K (kcal/mol): -1752.89619078
Atomization free energy at 298.15 K (kcal/mol): -1609.63588608