Molecule SMILES: CCOC(C#N)C1CN1
Rotational constants A, B, C (GHz): 1.87684, 1.3243, 0.86821
Dipole moment mu (Debye): 2.926
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1375.1874
Zero-point vibrational energy (Hartree): 0.15839
Internal energy at 0 K (Hartree): -419.181373
Internal energy at 298.15 K (Hartree): -419.171605
Enthalpy at 298.15 K (Hartree): -419.170661
Free energy at 298.15 K (Hartree): -419.217023
Heat capacity at 298.15 K (cal/mol K): 34.185
Atomization energy at 0 K (kcal/mol): -1798.25881639
Atomization energy at 298.15 K (kcal/mol): -1809.015575668
Atomization enthalpy at 298.15 K (kcal/mol): -1819.684483686
Atomization free energy at 298.15 K (kcal/mol): -1670.758400225