Molecule SMILES: CC(N)C(O)(C#C)C#N
Rotational constants A, B, C (GHz): 1.8143, 1.71749, 1.12077
Dipole moment mu (Debye): 4.419
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1138.7152
Zero-point vibrational energy (Hartree): 0.13333
Internal energy at 0 K (Hartree): -417.970979
Internal energy at 298.15 K (Hartree): -417.961069
Enthalpy at 298.15 K (Hartree): -417.960125
Free energy at 298.15 K (Hartree): -418.005216
Heat capacity at 298.15 K (cal/mol K): 36.69
Atomization energy at 0 K (kcal/mol): -1666.577307758
Atomization energy at 298.15 K (kcal/mol): -1675.46785527
Atomization enthalpy at 298.15 K (kcal/mol): -1684.950771278
Atomization free energy at 298.15 K (kcal/mol): -1551.561183148