Molecule SMILES: CC1CCOC(=N1)C#N
Rotational constants A, B, C (GHz): 2.94648, 1.24602, 0.91704
Dipole moment mu (Debye): 5.7728
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1249.0249
Zero-point vibrational energy (Hartree): 0.137017
Internal energy at 0 K (Hartree): -418.036994
Internal energy at 298.15 K (Hartree): -418.028715
Enthalpy at 298.15 K (Hartree): -418.027771
Free energy at 298.15 K (Hartree): -418.070054
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1708.0023143931
Atomization energy at 298.15 K (kcal/mol): -1717.916329084
Atomization enthalpy at 298.15 K (kcal/mol): -1727.399245092
Atomization free energy at 298.15 K (kcal/mol): -1592.2476116901