Molecule SMILES: NC1(CC1CC#N)C#N
Rotational constants A, B, C (GHz): 4.08746, 0.84097, 0.78784
Dipole moment mu (Debye): 3.3113
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1415.5283
Zero-point vibrational energy (Hartree): 0.124538
Internal energy at 0 K (Hartree): -396.939294
Internal energy at 298.15 K (Hartree): -396.930297
Enthalpy at 298.15 K (Hartree): -396.929352
Free energy at 298.15 K (Hartree): -396.973585
Heat capacity at 298.15 K (cal/mol K): 32.475
Atomization energy at 0 K (kcal/mol): -1634.7663665121
Atomization energy at 298.15 K (kcal/mol): -1643.341276997
Atomization enthalpy at 298.15 K (kcal/mol): -1652.230569491
Atomization free energy at 298.15 K (kcal/mol): -1526.4175250271