Molecule SMILES: OC1C(=O)C2CC12C#N
Rotational constants A, B, C (GHz): 2.89286, 1.29857, 1.13185
Dipole moment mu (Debye): 2.3985
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1072.9624
Zero-point vibrational energy (Hartree): 0.099966
Internal energy at 0 K (Hartree): -436.679694
Internal energy at 298.15 K (Hartree): -436.671612
Enthalpy at 298.15 K (Hartree): -436.670668
Free energy at 298.15 K (Hartree): -436.712571
Heat capacity at 298.15 K (cal/mol K): 29.443
Atomization energy at 0 K (kcal/mol): -1496.4069071021
Atomization energy at 298.15 K (kcal/mol): -1503.778882834
Atomization enthalpy at 298.15 K (kcal/mol): -1511.482810827
Atomization free energy at 298.15 K (kcal/mol): -1400.6458961571