Molecule SMILES: CC1(C#N)C2OC1C2O
Rotational constants A, B, C (GHz): 2.27388, 1.96312, 1.20194
Dipole moment mu (Debye): 3.1941
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1007.2373
Zero-point vibrational energy (Hartree): 0.122515
Internal energy at 0 K (Hartree): -437.818334
Internal energy at 298.15 K (Hartree): -437.810074
Enthalpy at 298.15 K (Hartree): -437.80913
Free energy at 298.15 K (Hartree): -437.850769
Heat capacity at 298.15 K (cal/mol K): 31.357
Atomization energy at 0 K (kcal/mol): -1583.062134948
Atomization energy at 298.15 K (kcal/mol): -1592.099519566
Atomization enthalpy at 298.15 K (kcal/mol): -1600.989439569
Atomization free energy at 298.15 K (kcal/mol): -1473.652803253