Molecule SMILES: CC12CC1(C#N)C(=O)O2
Rotational constants A, B, C (GHz): 2.10377, 1.77772, 1.18863
Dipole moment mu (Debye): 5.0134
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1034.1191
Zero-point vibrational energy (Hartree): 0.099844
Internal energy at 0 K (Hartree): -436.701926
Internal energy at 298.15 K (Hartree): -436.693969
Enthalpy at 298.15 K (Hartree): -436.693025
Free energy at 298.15 K (Hartree): -436.734549
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -1510.3576871901
Atomization energy at 298.15 K (kcal/mol): -1517.8081015471
Atomization enthalpy at 298.15 K (kcal/mol): -1525.51202954
Atomization free energy at 298.15 K (kcal/mol): -1414.4372889591