Molecule SMILES: CC1(C#N)C(O)C1CO
Rotational constants A, B, C (GHz): 2.91984, 1.05858, 1.00867
Dipole moment mu (Debye): 4.3093
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1250.6569
Zero-point vibrational energy (Hartree): 0.146678
Internal energy at 0 K (Hartree): -439.077588
Internal energy at 298.15 K (Hartree): -439.068138
Enthalpy at 298.15 K (Hartree): -439.067194
Free energy at 298.15 K (Hartree): -439.11164
Heat capacity at 298.15 K (cal/mol K): 34.865
Atomization energy at 0 K (kcal/mol): -1745.40373332
Atomization energy at 298.15 K (kcal/mol): -1755.471487716
Atomization enthalpy at 298.15 K (kcal/mol): -1765.547399729
Atomization free energy at 298.15 K (kcal/mol): -1623.638121906