Molecule SMILES: OC1C2CC(O)(C#N)C12
Rotational constants A, B, C (GHz): 2.38229, 1.73401, 1.23193
Dipole moment mu (Debye): 4.6321
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1012.9099
Zero-point vibrational energy (Hartree): 0.123252
Internal energy at 0 K (Hartree): -437.851761
Internal energy at 298.15 K (Hartree): -437.843433
Enthalpy at 298.15 K (Hartree): -437.842489
Free energy at 298.15 K (Hartree): -437.884349
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1604.0378782911
Atomization energy at 298.15 K (kcal/mol): -1613.032592297
Atomization enthalpy at 298.15 K (kcal/mol): -1621.9225123
Atomization free energy at 298.15 K (kcal/mol): -1494.724555473