Molecule SMILES: CCC(C#N)C1OC1C
Rotational constants A, B, C (GHz): 2.27835, 1.10026, 0.86635
Dipole moment mu (Debye): 2.332
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1423.6114
Zero-point vibrational energy (Hartree): 0.168898
Internal energy at 0 K (Hartree): -403.153731
Internal energy at 298.15 K (Hartree): -403.143567
Enthalpy at 298.15 K (Hartree): -403.142623
Free energy at 298.15 K (Hartree): -403.189647
Heat capacity at 298.15 K (cal/mol K): 35.956
Atomization energy at 0 K (kcal/mol): -1929.517383956
Atomization energy at 298.15 K (kcal/mol): -1940.9148299231
Atomization enthalpy at 298.15 K (kcal/mol): -1952.176733946
Atomization free energy at 298.15 K (kcal/mol): -1795.806511218