Molecule SMILES: C1C(CO1)CNCC#N
Rotational constants A, B, C (GHz): 5.78029, 0.59605, 0.56816
Dipole moment mu (Debye): 3.6083
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1884.2486
Zero-point vibrational energy (Hartree): 0.159541
Internal energy at 0 K (Hartree): -419.17735
Internal energy at 298.15 K (Hartree): -419.167922
Enthalpy at 298.15 K (Hartree): -419.166978
Free energy at 298.15 K (Hartree): -419.213508
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1795.734347683
Atomization energy at 298.15 K (kcal/mol): -1806.704460021
Atomization enthalpy at 298.15 K (kcal/mol): -1817.373368039
Atomization free energy at 298.15 K (kcal/mol): -1668.55270609