Molecule SMILES: N=C1OCC2=C1C=CO2
Rotational constants A, B, C (GHz): 3.46453, 1.63036, 1.11646
Dipole moment mu (Debye): 2.8353
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 999.5671
Zero-point vibrational energy (Hartree): 0.103867
Internal energy at 0 K (Hartree): -436.717857
Internal energy at 298.15 K (Hartree): -436.71139
Enthalpy at 298.15 K (Hartree): -436.710446
Free energy at 298.15 K (Hartree): -436.748788
Heat capacity at 298.15 K (cal/mol K): 25.161
Atomization energy at 0 K (kcal/mol): -1520.354533069
Atomization energy at 298.15 K (kcal/mol): -1528.739935836
Atomization enthalpy at 298.15 K (kcal/mol): -1536.443863829
Atomization free energy at 298.15 K (kcal/mol): -1423.37238961