Molecule SMILES: OCC12CC(C1)C2C#N
Rotational constants A, B, C (GHz): 2.65191, 1.30868, 1.04498
Dipole moment mu (Debye): 3.6243
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1171.6302
Zero-point vibrational energy (Hartree): 0.148164
Internal energy at 0 K (Hartree): -401.908466
Internal energy at 298.15 K (Hartree): -401.900092
Enthalpy at 298.15 K (Hartree): -401.899147
Free energy at 298.15 K (Hartree): -401.941746
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1775.954008985
Atomization energy at 298.15 K (kcal/mol): -1786.697590574
Atomization enthalpy at 298.15 K (kcal/mol): -1796.772875078
Atomization free energy at 298.15 K (kcal/mol): -1653.9599842951