Molecule SMILES: OC12CC1(C#N)C(=O)C2
Rotational constants A, B, C (GHz): 2.03776, 1.79933, 1.14967
Dipole moment mu (Debye): 5.3256
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1040.8021
Zero-point vibrational energy (Hartree): 0.099846
Internal energy at 0 K (Hartree): -436.684419
Internal energy at 298.15 K (Hartree): -436.67647
Enthalpy at 298.15 K (Hartree): -436.675526
Free energy at 298.15 K (Hartree): -436.717053
Heat capacity at 298.15 K (cal/mol K): 29.624
Atomization energy at 0 K (kcal/mol): -1499.371887127
Atomization energy at 298.15 K (kcal/mol): -1506.827321556
Atomization enthalpy at 298.15 K (kcal/mol): -1514.531249549
Atomization free energy at 298.15 K (kcal/mol): -1403.458391495