Molecule SMILES: CC1(NCC1C#N)C#N
Rotational constants A, B, C (GHz): 2.82251, 1.25288, 1.12701
Dipole moment mu (Debye): 2.1458
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1119.296
Zero-point vibrational energy (Hartree): 0.124433
Internal energy at 0 K (Hartree): -396.933639
Internal energy at 298.15 K (Hartree): -396.924907
Enthalpy at 298.15 K (Hartree): -396.923963
Free energy at 298.15 K (Hartree): -396.967176
Heat capacity at 298.15 K (cal/mol K): 31.586
Atomization energy at 0 K (kcal/mol): -1631.2178031171
Atomization energy at 298.15 K (kcal/mol): -1639.9590034871
Atomization enthalpy at 298.15 K (kcal/mol): -1648.84892349
Atomization free energy at 298.15 K (kcal/mol): -1522.395819846