Molecule SMILES: CN=C1OC2CC1C2=O
Rotational constants A, B, C (GHz): 3.52316, 1.23718, 1.16751
Dipole moment mu (Debye): 2.6444
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1106.0486
Zero-point vibrational energy (Hartree): 0.124295
Internal energy at 0 K (Hartree): -437.878182
Internal energy at 298.15 K (Hartree): -437.87041
Enthalpy at 298.15 K (Hartree): -437.869466
Free energy at 298.15 K (Hartree): -437.911008
Heat capacity at 298.15 K (cal/mol K): 28.819
Atomization energy at 0 K (kcal/mol): -1620.61729358
Atomization energy at 298.15 K (kcal/mol): -1629.96090259
Atomization enthalpy at 298.15 K (kcal/mol): -1638.850822593
Atomization free energy at 298.15 K (kcal/mol): -1511.453317904