Molecule SMILES: CCOCC1NC1C#N
Rotational constants A, B, C (GHz): 2.71736, 0.87929, 0.725
Dipole moment mu (Debye): 4.2613
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1594.9735
Zero-point vibrational energy (Hartree): 0.158156
Internal energy at 0 K (Hartree): -419.182778
Internal energy at 298.15 K (Hartree): -419.172953
Enthalpy at 298.15 K (Hartree): -419.172009
Free energy at 298.15 K (Hartree): -419.219157
Heat capacity at 298.15 K (cal/mol K): 34.152
Atomization energy at 0 K (kcal/mol): -1799.140466535
Atomization energy at 298.15 K (kcal/mol): -1809.8614578
Atomization enthalpy at 298.15 K (kcal/mol): -1820.530365818
Atomization free energy at 298.15 K (kcal/mol): -1672.0975044311