Molecule SMILES: OCC12CC(C1)(C2)C#N
Rotational constants A, B, C (GHz): 4.95743, 0.92008, 0.89203
Dipole moment mu (Debye): 5.5136
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1315.9452
Zero-point vibrational energy (Hartree): 0.148132
Internal energy at 0 K (Hartree): -401.911787
Internal energy at 298.15 K (Hartree): -401.903368
Enthalpy at 298.15 K (Hartree): -401.902424
Free energy at 298.15 K (Hartree): -401.945007
Heat capacity at 298.15 K (cal/mol K): 31.716
Atomization energy at 0 K (kcal/mol): -1778.0379663741
Atomization energy at 298.15 K (kcal/mol): -1788.753310058
Atomization enthalpy at 298.15 K (kcal/mol): -1798.829222071
Atomization free energy at 298.15 K (kcal/mol): -1656.006291144