Molecule SMILES: OC(C#N)C(O)C1CC1
Rotational constants A, B, C (GHz): 3.10822, 0.93358, 0.93175
Dipole moment mu (Debye): 5.4434
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2919
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1351.0752
Zero-point vibrational energy (Hartree): 0.146399
Internal energy at 0 K (Hartree): -439.074866
Internal energy at 298.15 K (Hartree): -439.065392
Enthalpy at 298.15 K (Hartree): -439.064448
Free energy at 298.15 K (Hartree): -439.109533
Heat capacity at 298.15 K (cal/mol K): 34.535
Atomization energy at 0 K (kcal/mol): -1743.695653822
Atomization energy at 298.15 K (kcal/mol): -1753.748348002
Atomization enthalpy at 298.15 K (kcal/mol): -1763.8242600151
Atomization free energy at 298.15 K (kcal/mol): -1622.315960443