Molecule SMILES: CN1CC(O)C1CC#N
Rotational constants A, B, C (GHz): 2.5038, 1.24145, 0.89808
Dipole moment mu (Debye): 3.3761
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1289.118
Zero-point vibrational energy (Hartree): 0.158588
Internal energy at 0 K (Hartree): -419.19431
Internal energy at 298.15 K (Hartree): -419.184923
Enthalpy at 298.15 K (Hartree): -419.183979
Free energy at 298.15 K (Hartree): -419.228997
Heat capacity at 298.15 K (cal/mol K): 34.1
Atomization energy at 0 K (kcal/mol): -1806.376900323
Atomization energy at 298.15 K (kcal/mol): -1817.37274053
Atomization enthalpy at 298.15 K (kcal/mol): -1828.041648548
Atomization free energy at 298.15 K (kcal/mol): -1678.272192991