Molecule SMILES: OC1C2(O)CC1(C2)C#N
Rotational constants A, B, C (GHz): 3.07696, 1.2993, 1.07972
Dipole moment mu (Debye): 5.0762
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1103.7751
Zero-point vibrational energy (Hartree): 0.123642
Internal energy at 0 K (Hartree): -437.845878
Internal energy at 298.15 K (Hartree): -437.837561
Enthalpy at 298.15 K (Hartree): -437.836616
Free energy at 298.15 K (Hartree): -437.878512
Heat capacity at 298.15 K (cal/mol K): 31.702
Atomization energy at 0 K (kcal/mol): -1600.3462428441
Atomization energy at 298.15 K (kcal/mol): -1609.347859449
Atomization enthalpy at 298.15 K (kcal/mol): -1618.237151943
Atomization free energy at 298.15 K (kcal/mol): -1491.06178544