Molecule SMILES: CC(C#N)C1CC(=N)O1
Rotational constants A, B, C (GHz): 2.66707, 1.24805, 1.05234
Dipole moment mu (Debye): 5.0048
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1190.0933
Zero-point vibrational energy (Hartree): 0.135571
Internal energy at 0 K (Hartree): -418.026041
Internal energy at 298.15 K (Hartree): -418.017263
Enthalpy at 298.15 K (Hartree): -418.016319
Free energy at 298.15 K (Hartree): -418.060046
Heat capacity at 298.15 K (cal/mol K): 31.787
Atomization energy at 0 K (kcal/mol): -1701.1292083161
Atomization energy at 298.15 K (kcal/mol): -1710.7300960161
Atomization enthalpy at 298.15 K (kcal/mol): -1720.213012024
Atomization free energy at 298.15 K (kcal/mol): -1585.9675016181