Molecule SMILES: CC12OC(C#N)C1C2O
Rotational constants A, B, C (GHz): 3.22162, 1.36652, 1.14308
Dipole moment mu (Debye): 4.9257
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1078.7982
Zero-point vibrational energy (Hartree): 0.122543
Internal energy at 0 K (Hartree): -437.846528
Internal energy at 298.15 K (Hartree): -437.837975
Enthalpy at 298.15 K (Hartree): -437.837031
Free energy at 298.15 K (Hartree): -437.879468
Heat capacity at 298.15 K (cal/mol K): 31.625
Atomization energy at 0 K (kcal/mol): -1600.754123694
Atomization energy at 298.15 K (kcal/mol): -1609.607648175
Atomization enthalpy at 298.15 K (kcal/mol): -1618.497568178
Atomization free energy at 298.15 K (kcal/mol): -1491.6616840441