Molecule SMILES: OC1C2C(CC12O)C#N
Rotational constants A, B, C (GHz): 2.81408, 1.23212, 1.01481
Dipole moment mu (Debye): 5.0762
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1164.1674
Zero-point vibrational energy (Hartree): 0.123375
Internal energy at 0 K (Hartree): -437.857085
Internal energy at 298.15 K (Hartree): -437.848618
Enthalpy at 298.15 K (Hartree): -437.847674
Free energy at 298.15 K (Hartree): -437.890089
Heat capacity at 298.15 K (cal/mol K): 31.827
Atomization energy at 0 K (kcal/mol): -1607.3787362071
Atomization energy at 298.15 K (kcal/mol): -1616.286226462
Atomization enthalpy at 298.15 K (kcal/mol): -1625.176146465
Atomization free energy at 298.15 K (kcal/mol): -1498.3264571331