Molecule SMILES: OCC(CC=O)OC=N
Rotational constants A, B, C (GHz): 1.78923, 1.12586, 0.75611
Dipole moment mu (Debye): 3.0921
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1482.3735
Zero-point vibrational energy (Hartree): 0.144542
Internal energy at 0 K (Hartree): -476.218174
Internal energy at 298.15 K (Hartree): -476.207969
Enthalpy at 298.15 K (Hartree): -476.207025
Free energy at 298.15 K (Hartree): -476.255359
Heat capacity at 298.15 K (cal/mol K): 34.57
Atomization energy at 0 K (kcal/mol): -1696.9468608311
Atomization energy at 298.15 K (kcal/mol): -1706.5402184231
Atomization enthalpy at 298.15 K (kcal/mol): -1716.6161304361
Atomization free energy at 298.15 K (kcal/mol): -1576.8912114421