Molecule SMILES: CN1CC1(CO)CC#N
Rotational constants A, B, C (GHz): 2.2869, 1.17701, 1.04562
Dipole moment mu (Debye): 4.6494
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1253.4141
Zero-point vibrational energy (Hartree): 0.157812
Internal energy at 0 K (Hartree): -419.181982
Internal energy at 298.15 K (Hartree): -419.172181
Enthalpy at 298.15 K (Hartree): -419.171237
Free energy at 298.15 K (Hartree): -419.216861
Heat capacity at 298.15 K (cal/mol K): 35.491
Atomization energy at 0 K (kcal/mol): -1798.640969371
Atomization energy at 298.15 K (kcal/mol): -1809.3770208521
Atomization enthalpy at 298.15 K (kcal/mol): -1820.04592887
Atomization free energy at 298.15 K (kcal/mol): -1670.656743767