Molecule SMILES: CC1(CN=COC1)C
Rotational constants A, B, C (GHz): 3.31282, 1.86764, 1.64676
Dipole moment mu (Debye): 2.1422
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 886.3537
Zero-point vibrational energy (Hartree): 0.166322
Internal energy at 0 K (Hartree): -365.085086
Internal energy at 298.15 K (Hartree): -365.077147
Enthalpy at 298.15 K (Hartree): -365.076203
Free energy at 298.15 K (Hartree): -365.116762
Heat capacity at 298.15 K (cal/mol K): 30.428
Atomization energy at 0 K (kcal/mol): -1790.290079599
Atomization energy at 298.15 K (kcal/mol): -1802.1945528381
Atomization enthalpy at 298.15 K (kcal/mol): -1812.864088365
Atomization free energy at 298.15 K (kcal/mol): -1663.045687106