Molecule SMILES: OCC(O)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.2452, 0.88182, 0.72861
Dipole moment mu (Debye): 2.6768
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1489.8866
Zero-point vibrational energy (Hartree): 0.122052
Internal energy at 0 K (Hartree): -512.178884
Internal energy at 298.15 K (Hartree): -512.169255
Enthalpy at 298.15 K (Hartree): -512.168311
Free energy at 298.15 K (Hartree): -512.214433
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1535.9587993721
Atomization energy at 298.15 K (kcal/mol): -1544.135869151
Atomization enthalpy at 298.15 K (kcal/mol): -1553.025789154
Atomization free energy at 298.15 K (kcal/mol): -1427.9914833591