Molecule SMILES: NC12CC(O)C1C2C#N
Rotational constants A, B, C (GHz): 2.26873, 1.66027, 1.18112
Dipole moment mu (Debye): 4.505
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1063.8558
Zero-point vibrational energy (Hartree): 0.136619
Internal energy at 0 K (Hartree): -417.984766
Internal energy at 298.15 K (Hartree): -417.976386
Enthalpy at 298.15 K (Hartree): -417.975442
Free energy at 298.15 K (Hartree): -418.017369
Heat capacity at 298.15 K (cal/mol K): 32.316
Atomization energy at 0 K (kcal/mol): -1675.228774341
Atomization energy at 298.15 K (kcal/mol): -1685.079410623
Atomization enthalpy at 298.15 K (kcal/mol): -1694.562326631
Atomization free energy at 298.15 K (kcal/mol): -1559.187300025