Molecule SMILES: N=COC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.30582, 1.14578, 0.80459
Dipole moment mu (Debye): 3.6771
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1396.951
Zero-point vibrational energy (Hartree): 0.134727
Internal energy at 0 K (Hartree): -417.99371
Internal energy at 298.15 K (Hartree): -417.984395
Enthalpy at 298.15 K (Hartree): -417.983451
Free energy at 298.15 K (Hartree): -418.029302
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -1680.841214837
Atomization energy at 298.15 K (kcal/mol): -1690.105130204
Atomization enthalpy at 298.15 K (kcal/mol): -1699.588046212
Atomization free energy at 298.15 K (kcal/mol): -1566.675364922