Molecule SMILES: CC12CC(O)(C#N)C1O2
Rotational constants A, B, C (GHz): 3.30106, 1.26734, 1.10104
Dipole moment mu (Debye): 4.6506
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1119.4218
Zero-point vibrational energy (Hartree): 0.121792
Internal energy at 0 K (Hartree): -437.857815
Internal energy at 298.15 K (Hartree): -437.849168
Enthalpy at 298.15 K (Hartree): -437.848224
Free energy at 298.15 K (Hartree): -437.890854
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1607.8368177771
Atomization energy at 298.15 K (kcal/mol): -1616.631356412
Atomization enthalpy at 298.15 K (kcal/mol): -1625.5212764151
Atomization free energy at 298.15 K (kcal/mol): -1498.806501518