Molecule SMILES: NC12CN(CC1)C2C#N
Rotational constants A, B, C (GHz): 2.43133, 1.67456, 1.37521
Dipole moment mu (Debye): 5.194
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1005.4667
Zero-point vibrational energy (Hartree): 0.150499
Internal energy at 0 K (Hartree): -398.102171
Internal energy at 298.15 K (Hartree): -398.094459
Enthalpy at 298.15 K (Hartree): -398.093515
Free energy at 298.15 K (Hartree): -398.134024
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -1736.630529991
Atomization energy at 298.15 K (kcal/mol): -1747.788895029
Atomization enthalpy at 298.15 K (kcal/mol): -1757.864807042
Atomization free energy at 298.15 K (kcal/mol): -1613.380859792