Molecule SMILES: CC12OC1CC2(N)C#N
Rotational constants A, B, C (GHz): 2.45213, 1.52797, 1.35409
Dipole moment mu (Debye): 3.0195
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1028.5477
Zero-point vibrational energy (Hartree): 0.13495
Internal energy at 0 K (Hartree): -417.981423
Internal energy at 298.15 K (Hartree): -417.972736
Enthalpy at 298.15 K (Hartree): -417.971792
Free energy at 298.15 K (Hartree): -418.014305
Heat capacity at 298.15 K (cal/mol K): 32.903
Atomization energy at 0 K (kcal/mol): -1673.1310117541
Atomization energy at 298.15 K (kcal/mol): -1682.7890027731
Atomization enthalpy at 298.15 K (kcal/mol): -1692.271918781
Atomization free energy at 298.15 K (kcal/mol): -1557.264612449