Molecule SMILES: OCC(O)C1=CN=CN1
Rotational constants A, B, C (GHz): 4.2583, 0.96912, 0.81931
Dipole moment mu (Debye): 2.9515
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1342.0844
Zero-point vibrational energy (Hartree): 0.137685
Internal energy at 0 K (Hartree): -455.171216
Internal energy at 298.15 K (Hartree): -455.16274
Enthalpy at 298.15 K (Hartree): -455.161796
Free energy at 298.15 K (Hartree): -455.205264
Heat capacity at 298.15 K (cal/mol K): 31.22
Atomization energy at 0 K (kcal/mol): -1655.5519746281
Atomization energy at 298.15 K (kcal/mol): -1665.341742537
Atomization enthalpy at 298.15 K (kcal/mol): -1674.824658545
Atomization free energy at 298.15 K (kcal/mol): -1540.161227145