Molecule SMILES: CC12NC1(CC=C2)C#N
Rotational constants A, B, C (GHz): 2.58676, 1.66347, 1.22642
Dipole moment mu (Debye): 3.2769
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1037.8655
Zero-point vibrational energy (Hartree): 0.136676
Internal energy at 0 K (Hartree): -380.87546
Internal energy at 298.15 K (Hartree): -380.867485
Enthalpy at 298.15 K (Hartree): -380.866541
Free energy at 298.15 K (Hartree): -380.907635
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1743.31412835
Atomization energy at 298.15 K (kcal/mol): -1753.4195332861
Atomization enthalpy at 298.15 K (kcal/mol): -1762.902449294
Atomization free energy at 298.15 K (kcal/mol): -1627.2601038541