Molecule SMILES: CC1CC2NC12C#N
Rotational constants A, B, C (GHz): 3.30512, 1.79724, 1.44775
Dipole moment mu (Debye): 3.4272
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 903.4719
Zero-point vibrational energy (Hartree): 0.131345
Internal energy at 0 K (Hartree): -342.759586
Internal energy at 298.15 K (Hartree): -342.752196
Enthalpy at 298.15 K (Hartree): -342.751252
Free energy at 298.15 K (Hartree): -342.791088
Heat capacity at 298.15 K (cal/mol K): 27.871
Atomization energy at 0 K (kcal/mol): -1574.450201432
Atomization energy at 298.15 K (kcal/mol): -1584.0335188801
Atomization enthalpy at 298.15 K (kcal/mol): -1592.924066392
Atomization free energy at 298.15 K (kcal/mol): -1467.1009817841