Molecule SMILES: CCC(OC)C(O)C#N
Rotational constants A, B, C (GHz): 2.15551, 1.23479, 0.83943
Dipole moment mu (Debye): 3.227
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1390.4967
Zero-point vibrational energy (Hartree): 0.167917
Internal energy at 0 K (Hartree): -440.283753
Internal energy at 298.15 K (Hartree): -440.272836
Enthalpy at 298.15 K (Hartree): -440.271892
Free energy at 298.15 K (Hartree): -440.320166
Heat capacity at 298.15 K (cal/mol K): 37.977
Atomization energy at 0 K (kcal/mol): -1874.4315063911
Atomization energy at 298.15 K (kcal/mol): -1885.355810572
Atomization enthalpy at 298.15 K (kcal/mol): -1896.617714595
Atomization free energy at 298.15 K (kcal/mol): -1740.776481954