Molecule SMILES: COC1CC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.23351, 1.32988, 1.11211
Dipole moment mu (Debye): 2.6957
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1155.4236
Zero-point vibrational energy (Hartree): 0.12164
Internal energy at 0 K (Hartree): -437.881018
Internal energy at 298.15 K (Hartree): -437.87178
Enthalpy at 298.15 K (Hartree): -437.870836
Free energy at 298.15 K (Hartree): -437.915292
Heat capacity at 298.15 K (cal/mol K): 32.404
Atomization energy at 0 K (kcal/mol): -1622.3969091041
Atomization energy at 298.15 K (kcal/mol): -1630.82058992
Atomization enthalpy at 298.15 K (kcal/mol): -1639.710509923
Atomization free energy at 298.15 K (kcal/mol): -1514.1415664601