Molecule SMILES: NC1CC1(CC#N)C#N
Rotational constants A, B, C (GHz): 1.95268, 1.41195, 0.97174
Dipole moment mu (Debye): 6.7963
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1220.2796
Zero-point vibrational energy (Hartree): 0.124491
Internal energy at 0 K (Hartree): -396.937539
Internal energy at 298.15 K (Hartree): -396.928544
Enthalpy at 298.15 K (Hartree): -396.9276
Free energy at 298.15 K (Hartree): -396.971779
Heat capacity at 298.15 K (cal/mol K): 32.514
Atomization energy at 0 K (kcal/mol): -1633.6650882171
Atomization energy at 298.15 K (kcal/mol): -1642.24125372
Atomization enthalpy at 298.15 K (kcal/mol): -1651.131173723
Atomization free energy at 298.15 K (kcal/mol): -1525.2842437731