Molecule SMILES: CC12C3CC1NC23C#N
Rotational constants A, B, C (GHz): 2.72335, 1.55849, 1.29161
Dipole moment mu (Debye): 4.8076
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1029.9555
Zero-point vibrational energy (Hartree): 0.13721
Internal energy at 0 K (Hartree): -380.825521
Internal energy at 298.15 K (Hartree): -380.817852
Enthalpy at 298.15 K (Hartree): -380.816908
Free energy at 298.15 K (Hartree): -380.857558
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1711.976956399
Atomization energy at 298.15 K (kcal/mol): -1722.2743790891
Atomization enthalpy at 298.15 K (kcal/mol): -1731.757295097
Atomization free energy at 298.15 K (kcal/mol): -1595.836335661