Molecule SMILES: CC1(OC(=N)C1O)C#N
Rotational constants A, B, C (GHz): 2.58532, 1.32495, 1.16334
Dipole moment mu (Debye): 3.3275
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2945
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1095.0439
Zero-point vibrational energy (Hartree): 0.110461
Internal energy at 0 K (Hartree): -453.948897
Internal energy at 298.15 K (Hartree): -453.939791
Enthalpy at 298.15 K (Hartree): -453.938847
Free energy at 298.15 K (Hartree): -453.983015
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1516.387421171
Atomization energy at 298.15 K (kcal/mol): -1524.004752922
Atomization enthalpy at 298.15 K (kcal/mol): -1532.30167692
Atomization free energy at 298.15 K (kcal/mol): -1414.4115610901