Molecule SMILES: CCC1OC(C#N)C1N
Rotational constants A, B, C (GHz): 2.26557, 1.24059, 1.09864
Dipole moment mu (Debye): 3.2939
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1232.0299
Zero-point vibrational energy (Hartree): 0.159049
Internal energy at 0 K (Hartree): -419.199079
Internal energy at 298.15 K (Hartree): -419.189555
Enthalpy at 298.15 K (Hartree): -419.188611
Free energy at 298.15 K (Hartree): -419.233918
Heat capacity at 298.15 K (cal/mol K): 34.464
Atomization energy at 0 K (kcal/mol): -1809.3694907441
Atomization energy at 298.15 K (kcal/mol): -1820.279362218
Atomization enthalpy at 298.15 K (kcal/mol): -1830.948270236
Atomization free energy at 298.15 K (kcal/mol): -1681.3601647801