Molecule SMILES: CC12CC3OC1(C#N)C23
Rotational constants A, B, C (GHz): 2.76129, 1.72826, 1.24093
Dipole moment mu (Debye): 4.9126
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 999.7627
Zero-point vibrational energy (Hartree): 0.123966
Internal energy at 0 K (Hartree): -400.696959
Internal energy at 298.15 K (Hartree): -400.689406
Enthalpy at 298.15 K (Hartree): -400.688462
Free energy at 298.15 K (Hartree): -400.728815
Heat capacity at 298.15 K (cal/mol K): 29.191
Atomization energy at 0 K (kcal/mol): -1643.5740828361
Atomization energy at 298.15 K (kcal/mol): -1653.0557438261
Atomization enthalpy at 298.15 K (kcal/mol): -1661.945663829
Atomization free energy at 298.15 K (kcal/mol): -1534.057447102