Molecule SMILES: OC12CC(O)(C1)C2C#N
Rotational constants A, B, C (GHz): 2.04195, 1.83798, 1.15925
Dipole moment mu (Debye): 5.9378
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1050.7917
Zero-point vibrational energy (Hartree): 0.123153
Internal energy at 0 K (Hartree): -437.845947
Internal energy at 298.15 K (Hartree): -437.837544
Enthalpy at 298.15 K (Hartree): -437.8366
Free energy at 298.15 K (Hartree): -437.878659
Heat capacity at 298.15 K (cal/mol K): 31.909
Atomization energy at 0 K (kcal/mol): -1600.3895409651
Atomization energy at 298.15 K (kcal/mol): -1609.337191796
Atomization enthalpy at 298.15 K (kcal/mol): -1618.227111799
Atomization free energy at 298.15 K (kcal/mol): -1491.154029263