Molecule SMILES: NC1(C#N)C2CCC1O2
Rotational constants A, B, C (GHz): 3.16171, 1.52018, 1.30592
Dipole moment mu (Debye): 4.0431
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 998.3918
Zero-point vibrational energy (Hartree): 0.137792
Internal energy at 0 K (Hartree): -417.991594
Internal energy at 298.15 K (Hartree): -417.983896
Enthalpy at 298.15 K (Hartree): -417.982951
Free energy at 298.15 K (Hartree): -418.023477
Heat capacity at 298.15 K (cal/mol K): 30.084
Atomization energy at 0 K (kcal/mol): -1679.513405793
Atomization energy at 298.15 K (kcal/mol): -1689.7920032131
Atomization enthalpy at 298.15 K (kcal/mol): -1699.274291712
Atomization free energy at 298.15 K (kcal/mol): -1563.020124997