Molecule SMILES: CCC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.10899, 2.76471, 1.74141
Dipole moment mu (Debye): 3.7775
Isotropic polarizability alpha (Bohr^3): 57.92
HOMO energy (Hartree): -0.2986
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 742.9978
Zero-point vibrational energy (Hartree): 0.112284
Internal energy at 0 K (Hartree): -324.570035
Internal energy at 298.15 K (Hartree): -324.562741
Enthalpy at 298.15 K (Hartree): -324.561797
Free energy at 298.15 K (Hartree): -324.601461
Heat capacity at 298.15 K (cal/mol K): 25.729
Atomization energy at 0 K (kcal/mol): -1371.6242324161
Atomization energy at 298.15 K (kcal/mol): -1379.4900577311
Atomization enthalpy at 298.15 K (kcal/mol): -1387.195240742
Atomization free energy at 298.15 K (kcal/mol): -1280.092004622