Molecule SMILES: CC1(NC1CCO)C#N
Rotational constants A, B, C (GHz): 3.96342, 0.73812, 0.69112
Dipole moment mu (Debye): 3.2404
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1638.2512
Zero-point vibrational energy (Hartree): 0.157848
Internal energy at 0 K (Hartree): -419.193303
Internal energy at 298.15 K (Hartree): -419.183141
Enthalpy at 298.15 K (Hartree): -419.182197
Free energy at 298.15 K (Hartree): -419.22912
Heat capacity at 298.15 K (cal/mol K): 35.797
Atomization energy at 0 K (kcal/mol): -1805.7449987601
Atomization energy at 298.15 K (kcal/mol): -1816.254519492
Atomization enthalpy at 298.15 K (kcal/mol): -1826.92342751
Atomization free energy at 298.15 K (kcal/mol): -1678.3493765981