Molecule SMILES: C1CC2CN=C3OC1C23
Rotational constants A, B, C (GHz): 2.73584, 2.1959, 1.57893
Dipole moment mu (Debye): 3.8012
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 879.7478
Zero-point vibrational energy (Hartree): 0.151505
Internal energy at 0 K (Hartree): -401.932719
Internal energy at 298.15 K (Hartree): -401.926377
Enthalpy at 298.15 K (Hartree): -401.925433
Free energy at 298.15 K (Hartree): -401.963217
Heat capacity at 298.15 K (cal/mol K): 26.555
Atomization energy at 0 K (kcal/mol): -1791.1729847621
Atomization energy at 298.15 K (kcal/mol): -1803.1916646391
Atomization enthalpy at 298.15 K (kcal/mol): -1813.267576652
Atomization free energy at 298.15 K (kcal/mol): -1667.433230034