Molecule SMILES: N=COC1(CC#N)CC1
Rotational constants A, B, C (GHz): 2.05365, 1.31383, 0.9216
Dipole moment mu (Debye): 6.2325
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1280.3686
Zero-point vibrational energy (Hartree): 0.134526
Internal energy at 0 K (Hartree): -417.999433
Internal energy at 298.15 K (Hartree): -417.990332
Enthalpy at 298.15 K (Hartree): -417.989388
Free energy at 298.15 K (Hartree): -418.0342
Heat capacity at 298.15 K (cal/mol K): 32.56
Atomization energy at 0 K (kcal/mol): -1684.4324488441
Atomization energy at 298.15 K (kcal/mol): -1693.830651137
Atomization enthalpy at 298.15 K (kcal/mol): -1703.313567145
Atomization free energy at 298.15 K (kcal/mol): -1569.748904004