Molecule SMILES: CN=C1CC2C(O)C2O1
Rotational constants A, B, C (GHz): 3.28124, 1.23835, 1.18092
Dipole moment mu (Debye): 2.671
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1134.779
Zero-point vibrational energy (Hartree): 0.147159
Internal energy at 0 K (Hartree): -439.076393
Internal energy at 298.15 K (Hartree): -439.067619
Enthalpy at 298.15 K (Hartree): -439.066675
Free energy at 298.15 K (Hartree): -439.110662
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -1744.653860065
Atomization energy at 298.15 K (kcal/mol): -1755.145810545
Atomization enthalpy at 298.15 K (kcal/mol): -1765.221722558
Atomization free energy at 298.15 K (kcal/mol): -1623.024418104