Molecule SMILES: CC1(O)C(O)C1CC#N
Rotational constants A, B, C (GHz): 3.06847, 1.03942, 0.97662
Dipole moment mu (Debye): 3.1247
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1266.7385
Zero-point vibrational energy (Hartree): 0.14514
Internal energy at 0 K (Hartree): -439.078791
Internal energy at 298.15 K (Hartree): -439.068997
Enthalpy at 298.15 K (Hartree): -439.068053
Free energy at 298.15 K (Hartree): -439.113583
Heat capacity at 298.15 K (cal/mol K): 35.868
Atomization energy at 0 K (kcal/mol): -1746.1586266471
Atomization energy at 298.15 K (kcal/mol): -1756.0105179471
Atomization enthalpy at 298.15 K (kcal/mol): -1766.08642996
Atomization free energy at 298.15 K (kcal/mol): -1624.857371893