Molecule SMILES: CC(O)C1(CC#N)CO1
Rotational constants A, B, C (GHz): 2.28159, 1.2916, 1.02543
Dipole moment mu (Debye): 2.7754
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1210.7849
Zero-point vibrational energy (Hartree): 0.145732
Internal energy at 0 K (Hartree): -439.079349
Internal energy at 298.15 K (Hartree): -439.069957
Enthalpy at 298.15 K (Hartree): -439.069013
Free energy at 298.15 K (Hartree): -439.114063
Heat capacity at 298.15 K (cal/mol K): 34.421
Atomization energy at 0 K (kcal/mol): -1746.5087766691
Atomization energy at 298.15 K (kcal/mol): -1756.6129265871
Atomization enthalpy at 298.15 K (kcal/mol): -1766.6888386
Atomization free energy at 298.15 K (kcal/mol): -1625.1585762131