Molecule SMILES: CC12OC1C(C#N)C2O
Rotational constants A, B, C (GHz): 3.27827, 1.32463, 1.13139
Dipole moment mu (Debye): 5.3192
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1088.9322
Zero-point vibrational energy (Hartree): 0.123004
Internal energy at 0 K (Hartree): -437.863655
Internal energy at 298.15 K (Hartree): -437.8552
Enthalpy at 298.15 K (Hartree): -437.854255
Free energy at 298.15 K (Hartree): -437.896738
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -1611.5014703371
Atomization energy at 298.15 K (kcal/mol): -1620.4164907001
Atomization enthalpy at 298.15 K (kcal/mol): -1629.305783194
Atomization free energy at 298.15 K (kcal/mol): -1502.4987644741