Molecule SMILES: CC1C2CC(C#N)N12
Rotational constants A, B, C (GHz): 3.31253, 1.99514, 1.56447
Dipole moment mu (Debye): 3.9336
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 845.8068
Zero-point vibrational energy (Hartree): 0.131354
Internal energy at 0 K (Hartree): -342.748702
Internal energy at 298.15 K (Hartree): -342.741431
Enthalpy at 298.15 K (Hartree): -342.740487
Free energy at 298.15 K (Hartree): -342.780007
Heat capacity at 298.15 K (cal/mol K): 27.418
Atomization energy at 0 K (kcal/mol): -1567.620393476
Atomization energy at 298.15 K (kcal/mol): -1577.278384495
Atomization enthalpy at 298.15 K (kcal/mol): -1586.168932007
Atomization free energy at 298.15 K (kcal/mol): -1460.1475545551