Molecule SMILES: CC1OCC1(CO)C#N
Rotational constants A, B, C (GHz): 2.09185, 1.34702, 1.1869
Dipole moment mu (Debye): 2.2228
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1160.6019
Zero-point vibrational energy (Hartree): 0.14649
Internal energy at 0 K (Hartree): -439.074967
Internal energy at 298.15 K (Hartree): -439.065606
Enthalpy at 298.15 K (Hartree): -439.064662
Free energy at 298.15 K (Hartree): -439.109188
Heat capacity at 298.15 K (cal/mol K): 33.785
Atomization energy at 0 K (kcal/mol): -1743.7590322311
Atomization energy at 298.15 K (kcal/mol): -1753.882634928
Atomization enthalpy at 298.15 K (kcal/mol): -1763.958546941
Atomization free energy at 298.15 K (kcal/mol): -1622.0994698381