Molecule SMILES: CCC1C2OC(C#N)C12
Rotational constants A, B, C (GHz): 2.39377, 1.38125, 1.05747
Dipole moment mu (Debye): 4.2332
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1188.8789
Zero-point vibrational energy (Hartree): 0.147212
Internal energy at 0 K (Hartree): -401.913839
Internal energy at 298.15 K (Hartree): -401.905276
Enthalpy at 298.15 K (Hartree): -401.904332
Free energy at 298.15 K (Hartree): -401.947505
Heat capacity at 298.15 K (cal/mol K): 31.601
Atomization energy at 0 K (kcal/mol): -1779.3256148421
Atomization energy at 298.15 K (kcal/mol): -1789.9505972301
Atomization enthalpy at 298.15 K (kcal/mol): -1800.026509243
Atomization free energy at 298.15 K (kcal/mol): -1657.573808626