Molecule SMILES: NC(C#N)C1CCC1O
Rotational constants A, B, C (GHz): 2.49706, 1.25086, 0.96278
Dipole moment mu (Debye): 5.377
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1255.6752
Zero-point vibrational energy (Hartree): 0.159299
Internal energy at 0 K (Hartree): -419.194536
Internal energy at 298.15 K (Hartree): -419.184991
Enthalpy at 298.15 K (Hartree): -419.184047
Free energy at 298.15 K (Hartree): -419.2292
Heat capacity at 298.15 K (cal/mol K): 34.895
Atomization energy at 0 K (kcal/mol): -1806.518717357
Atomization energy at 298.15 K (kcal/mol): -1817.4154111421
Atomization enthalpy at 298.15 K (kcal/mol): -1828.08431916
Atomization free energy at 298.15 K (kcal/mol): -1678.399577318