Molecule SMILES: CN1CC(O)C(C1)C#N
Rotational constants A, B, C (GHz): 2.24613, 1.33204, 0.92852
Dipole moment mu (Debye): 4.6556
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1279.8608
Zero-point vibrational energy (Hartree): 0.159747
Internal energy at 0 K (Hartree): -419.214762
Internal energy at 298.15 K (Hartree): -419.205598
Enthalpy at 298.15 K (Hartree): -419.204654
Free energy at 298.15 K (Hartree): -419.249433
Heat capacity at 298.15 K (cal/mol K): 33.416
Atomization energy at 0 K (kcal/mol): -1819.210714391
Atomization energy at 298.15 K (kcal/mol): -1830.346489105
Atomization enthalpy at 298.15 K (kcal/mol): -1841.015397123
Atomization free energy at 298.15 K (kcal/mol): -1691.095966915