Molecule SMILES: C1CC12CN=COC2
Rotational constants A, B, C (GHz): 3.91524, 1.91991, 1.5556
Dipole moment mu (Debye): 2.1795
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 849.2246
Zero-point vibrational energy (Hartree): 0.144555
Internal energy at 0 K (Hartree): -363.861364
Internal energy at 298.15 K (Hartree): -363.854555
Enthalpy at 298.15 K (Hartree): -363.853611
Free energy at 298.15 K (Hartree): -363.892251
Heat capacity at 298.15 K (cal/mol K): 26.433
Atomization energy at 0 K (kcal/mol): -1650.245131015
Atomization energy at 298.15 K (kcal/mol): -1661.0815839361
Atomization enthalpy at 298.15 K (kcal/mol): -1670.565127453
Atomization free energy at 298.15 K (kcal/mol): -1535.876595693