Molecule SMILES: OCC(CC#N)OC=N
Rotational constants A, B, C (GHz): 1.76407, 1.35732, 0.84134
Dipole moment mu (Debye): 3.6377
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1345.075
Zero-point vibrational energy (Hartree): 0.134391
Internal energy at 0 K (Hartree): -455.149146
Internal energy at 298.15 K (Hartree): -455.139361
Enthalpy at 298.15 K (Hartree): -455.138417
Free energy at 298.15 K (Hartree): -455.18508
Heat capacity at 298.15 K (cal/mol K): 33.677
Atomization energy at 0 K (kcal/mol): -1641.702850998
Atomization energy at 298.15 K (kcal/mol): -1650.671209626
Atomization enthalpy at 298.15 K (kcal/mol): -1660.154125634
Atomization free energy at 298.15 K (kcal/mol): -1527.495585489