Molecule SMILES: O=CCC1CN1CC#N
Rotational constants A, B, C (GHz): 5.11071, 0.66726, 0.64895
Dipole moment mu (Debye): 3.4275
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1670.7684
Zero-point vibrational energy (Hartree): 0.133901
Internal energy at 0 K (Hartree): -417.985625
Internal energy at 298.15 K (Hartree): -417.976241
Enthalpy at 298.15 K (Hartree): -417.975297
Free energy at 298.15 K (Hartree): -418.021798
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1675.7678045721
Atomization energy at 298.15 K (kcal/mol): -1684.9884218181
Atomization enthalpy at 298.15 K (kcal/mol): -1694.471337826
Atomization free energy at 298.15 K (kcal/mol): -1561.9665373861