Molecule SMILES: OC12CC1C(CC#N)C2
Rotational constants A, B, C (GHz): 4.51926, 0.89153, 0.81571
Dipole moment mu (Debye): 4.1044
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1381.9998
Zero-point vibrational energy (Hartree): 0.1473
Internal energy at 0 K (Hartree): -401.930863
Internal energy at 298.15 K (Hartree): -401.922264
Enthalpy at 298.15 K (Hartree): -401.92132
Free energy at 298.15 K (Hartree): -401.964407
Heat capacity at 298.15 K (cal/mol K): 32.439
Atomization energy at 0 K (kcal/mol): -1790.0083280581
Atomization energy at 298.15 K (kcal/mol): -1800.6107201221
Atomization enthalpy at 298.15 K (kcal/mol): -1810.686632135
Atomization free energy at 298.15 K (kcal/mol): -1668.179965744