Molecule SMILES: N=COC1OCCC=C1
Rotational constants A, B, C (GHz): 4.39306, 0.96416, 0.83509
Dipole moment mu (Debye): 4.1412
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1374.1149
Zero-point vibrational energy (Hartree): 0.148227
Internal energy at 0 K (Hartree): -439.086694
Internal energy at 298.15 K (Hartree): -439.078325
Enthalpy at 298.15 K (Hartree): -439.077381
Free energy at 298.15 K (Hartree): -439.120513
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1751.1178302741
Atomization energy at 298.15 K (kcal/mol): -1761.863921899
Atomization enthalpy at 298.15 K (kcal/mol): -1771.939833912
Atomization free energy at 298.15 K (kcal/mol): -1629.206009263