Molecule SMILES: CC(=O)C1(COC1)C#N
Rotational constants A, B, C (GHz): 1.94587, 1.75058, 1.14175
Dipole moment mu (Debye): 1.7712
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1091.1975
Zero-point vibrational energy (Hartree): 0.122274
Internal energy at 0 K (Hartree): -437.888996
Internal energy at 298.15 K (Hartree): -437.879927
Enthalpy at 298.15 K (Hartree): -437.878983
Free energy at 298.15 K (Hartree): -437.923877
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1627.4031759061
Atomization energy at 298.15 K (kcal/mol): -1635.9329057431
Atomization enthalpy at 298.15 K (kcal/mol): -1644.822825746
Atomization free energy at 298.15 K (kcal/mol): -1519.528731225