Molecule SMILES: CC1N=COC1(C)C#N
Rotational constants A, B, C (GHz): 2.2873, 1.53553, 1.31406
Dipole moment mu (Debye): 3.2546
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1056.3128
Zero-point vibrational energy (Hartree): 0.135501
Internal energy at 0 K (Hartree): -418.039052
Internal energy at 298.15 K (Hartree): -418.030353
Enthalpy at 298.15 K (Hartree): -418.029409
Free energy at 298.15 K (Hartree): -418.073006
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1709.2937279151
Atomization energy at 298.15 K (kcal/mol): -1718.944188826
Atomization enthalpy at 298.15 K (kcal/mol): -1728.427104834
Atomization free energy at 298.15 K (kcal/mol): -1594.100018258