Molecule SMILES: O=CC1OC2CC12C#N
Rotational constants A, B, C (GHz): 2.94377, 1.31916, 1.12204
Dipole moment mu (Debye): 1.2131
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1068.8084
Zero-point vibrational energy (Hartree): 0.099483
Internal energy at 0 K (Hartree): -436.65267
Internal energy at 298.15 K (Hartree): -436.644836
Enthalpy at 298.15 K (Hartree): -436.643892
Free energy at 298.15 K (Hartree): -436.685581
Heat capacity at 298.15 K (cal/mol K): 28.184
Atomization energy at 0 K (kcal/mol): -1479.4491038861
Atomization energy at 298.15 K (kcal/mol): -1486.97670185
Atomization enthalpy at 298.15 K (kcal/mol): -1494.680629843
Atomization free energy at 298.15 K (kcal/mol): -1383.709428247