Molecule SMILES: O=CCC1(CC#N)CN1
Rotational constants A, B, C (GHz): 1.91442, 1.63733, 1.06444
Dipole moment mu (Debye): 5.0163
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1146.7782
Zero-point vibrational energy (Hartree): 0.134734
Internal energy at 0 K (Hartree): -418.000478
Internal energy at 298.15 K (Hartree): -417.991364
Enthalpy at 298.15 K (Hartree): -417.99042
Free energy at 298.15 K (Hartree): -418.0352
Heat capacity at 298.15 K (cal/mol K): 32.273
Atomization energy at 0 K (kcal/mol): -1685.0881957491
Atomization energy at 298.15 K (kcal/mol): -1694.478240425
Atomization enthalpy at 298.15 K (kcal/mol): -1703.961156433
Atomization free energy at 298.15 K (kcal/mol): -1570.376413004