Molecule SMILES: N=COC1(CNC1)C#N
Rotational constants A, B, C (GHz): 2.19053, 1.4144, 1.01077
Dipole moment mu (Debye): 3.246
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1184.9202
Zero-point vibrational energy (Hartree): 0.123824
Internal energy at 0 K (Hartree): -434.035662
Internal energy at 298.15 K (Hartree): -434.026869
Enthalpy at 298.15 K (Hartree): -434.025925
Free energy at 298.15 K (Hartree): -434.069993
Heat capacity at 298.15 K (cal/mol K): 30.959
Atomization energy at 0 K (kcal/mol): -1558.562301061
Atomization energy at 298.15 K (kcal/mol): -1567.264595873
Atomization enthalpy at 298.15 K (kcal/mol): -1576.154515876
Atomization free energy at 298.15 K (kcal/mol): -1449.9825362641