Molecule SMILES: CN1CC(O)CC1C#N
Rotational constants A, B, C (GHz): 2.06146, 1.62731, 1.21304
Dipole moment mu (Debye): 4.2728
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1111.0059
Zero-point vibrational energy (Hartree): 0.159664
Internal energy at 0 K (Hartree): -419.214378
Internal energy at 298.15 K (Hartree): -419.205229
Enthalpy at 298.15 K (Hartree): -419.204285
Free energy at 298.15 K (Hartree): -419.248636
Heat capacity at 298.15 K (cal/mol K): 33.475
Atomization energy at 0 K (kcal/mol): -1818.9697509351
Atomization energy at 298.15 K (kcal/mol): -1830.114938284
Atomization enthalpy at 298.15 K (kcal/mol): -1840.783846302
Atomization free energy at 298.15 K (kcal/mol): -1690.595842242