Molecule SMILES: O=C1OCC=CC11CN1
Rotational constants A, B, C (GHz): 2.70261, 1.7778, 1.18094
Dipole moment mu (Debye): 3.5374
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1015.345
Zero-point vibrational energy (Hartree): 0.125942
Internal energy at 0 K (Hartree): -437.900361
Internal energy at 298.15 K (Hartree): -437.8929
Enthalpy at 298.15 K (Hartree): -437.891955
Free energy at 298.15 K (Hartree): -437.93267
Heat capacity at 298.15 K (cal/mol K): 28.29
Atomization energy at 0 K (kcal/mol): -1634.534815691
Atomization energy at 298.15 K (kcal/mol): -1644.07358
Atomization enthalpy at 298.15 K (kcal/mol): -1652.962872494
Atomization free energy at 298.15 K (kcal/mol): -1525.046417862