Molecule SMILES: CCC1C(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.00736, 1.24812, 0.94492
Dipole moment mu (Debye): 4.2836
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1306.9245
Zero-point vibrational energy (Hartree): 0.146012
Internal energy at 0 K (Hartree): -401.964818
Internal energy at 298.15 K (Hartree): -401.955298
Enthalpy at 298.15 K (Hartree): -401.954354
Free energy at 298.15 K (Hartree): -401.999901
Heat capacity at 298.15 K (cal/mol K): 33.601
Atomization energy at 0 K (kcal/mol): -1811.315396153
Atomization energy at 298.15 K (kcal/mol): -1821.3398524281
Atomization enthalpy at 298.15 K (kcal/mol): -1831.415764441
Atomization free energy at 298.15 K (kcal/mol): -1690.4527701901