Molecule SMILES: CC1=CCN2C(C#N)C12
Rotational constants A, B, C (GHz): 2.33331, 1.62092, 1.37745
Dipole moment mu (Debye): 3.1917
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1026.7977
Zero-point vibrational energy (Hartree): 0.136662
Internal energy at 0 K (Hartree): -380.869743
Internal energy at 298.15 K (Hartree): -380.861763
Enthalpy at 298.15 K (Hartree): -380.860819
Free energy at 298.15 K (Hartree): -380.902256
Heat capacity at 298.15 K (cal/mol K): 30.102
Atomization energy at 0 K (kcal/mol): -1739.7266593971
Atomization energy at 298.15 K (kcal/mol): -1749.8289267881
Atomization enthalpy at 298.15 K (kcal/mol): -1759.311842796
Atomization free energy at 298.15 K (kcal/mol): -1623.8847329431