Molecule SMILES: CC12C3OC1CC23C#N
Rotational constants A, B, C (GHz): 2.72909, 1.54637, 1.27773
Dipole moment mu (Debye): 3.9108
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1017.9049
Zero-point vibrational energy (Hartree): 0.124342
Internal energy at 0 K (Hartree): -400.702446
Internal energy at 298.15 K (Hartree): -400.694826
Enthalpy at 298.15 K (Hartree): -400.693882
Free energy at 298.15 K (Hartree): -400.734506
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1647.0172247191
Atomization energy at 298.15 K (kcal/mol): -1656.456842606
Atomization enthalpy at 298.15 K (kcal/mol): -1665.346762609
Atomization free energy at 298.15 K (kcal/mol): -1537.628600821