Molecule SMILES: OCCCC1NC1C#N
Rotational constants A, B, C (GHz): 3.67281, 0.6578, 0.59169
Dipole moment mu (Debye): 3.6714
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1833.3528
Zero-point vibrational energy (Hartree): 0.15867
Internal energy at 0 K (Hartree): -419.186846
Internal energy at 298.15 K (Hartree): -419.17697
Enthalpy at 298.15 K (Hartree): -419.176026
Free energy at 298.15 K (Hartree): -419.223028
Heat capacity at 298.15 K (cal/mol K): 34.569
Atomization energy at 0 K (kcal/mol): -1801.693173147
Atomization energy at 298.15 K (kcal/mol): -1812.382161453
Atomization enthalpy at 298.15 K (kcal/mol): -1823.051069471
Atomization free energy at 298.15 K (kcal/mol): -1674.5265917701