Molecule SMILES: COCC(N)(C#C)C#N
Rotational constants A, B, C (GHz): 2.32161, 1.22442, 1.03909
Dipole moment mu (Debye): 4.0419
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1231.3492
Zero-point vibrational energy (Hartree): 0.132983
Internal energy at 0 K (Hartree): -417.951662
Internal energy at 298.15 K (Hartree): -417.941301
Enthalpy at 298.15 K (Hartree): -417.940356
Free energy at 298.15 K (Hartree): -417.987224
Heat capacity at 298.15 K (cal/mol K): 36.38
Atomization energy at 0 K (kcal/mol): -1654.455716405
Atomization energy at 298.15 K (kcal/mol): -1663.063257358
Atomization enthalpy at 298.15 K (kcal/mol): -1672.545545857
Atomization free energy at 298.15 K (kcal/mol): -1540.27104122