Molecule SMILES: CC1(C#N)C(O)C2CN12
Rotational constants A, B, C (GHz): 2.48247, 1.46967, 1.3373
Dipole moment mu (Debye): 4.0758
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1038.2045
Zero-point vibrational energy (Hartree): 0.135145
Internal energy at 0 K (Hartree): -417.967729
Internal energy at 298.15 K (Hartree): -417.959113
Enthalpy at 298.15 K (Hartree): -417.958169
Free energy at 298.15 K (Hartree): -418.000646
Heat capacity at 298.15 K (cal/mol K): 32.389
Atomization energy at 0 K (kcal/mol): -1664.5379035081
Atomization energy at 298.15 K (kcal/mol): -1674.240447666
Atomization enthalpy at 298.15 K (kcal/mol): -1683.723363674
Atomization free energy at 298.15 K (kcal/mol): -1548.693467018