Molecule SMILES: CCC(C#N)C1CCO1
Rotational constants A, B, C (GHz): 2.69349, 1.16467, 0.9592
Dipole moment mu (Debye): 3.7371
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1316.5562
Zero-point vibrational energy (Hartree): 0.170523
Internal energy at 0 K (Hartree): -403.15148
Internal energy at 298.15 K (Hartree): -403.141894
Enthalpy at 298.15 K (Hartree): -403.14095
Free energy at 298.15 K (Hartree): -403.186725
Heat capacity at 298.15 K (cal/mol K): 33.978
Atomization energy at 0 K (kcal/mol): -1928.104861197
Atomization energy at 298.15 K (kcal/mol): -1939.865007366
Atomization enthalpy at 298.15 K (kcal/mol): -1951.126911389
Atomization free energy at 298.15 K (kcal/mol): -1793.9729299201