Molecule SMILES: O=CC1(CCC#N)CN1
Rotational constants A, B, C (GHz): 3.69516, 0.81663, 0.73579
Dipole moment mu (Debye): 3.179
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1499.0713
Zero-point vibrational energy (Hartree): 0.135216
Internal energy at 0 K (Hartree): -418.008883
Internal energy at 298.15 K (Hartree): -417.999783
Enthalpy at 298.15 K (Hartree): -417.998839
Free energy at 298.15 K (Hartree): -418.04373
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1690.3624088941
Atomization energy at 298.15 K (kcal/mol): -1699.761238696
Atomization enthalpy at 298.15 K (kcal/mol): -1709.244154704
Atomization free energy at 298.15 K (kcal/mol): -1575.7290647741