Molecule SMILES: O=C1C2C3C(C#C)N2C13
Rotational constants A, B, C (GHz): 5.93117, 1.09127, 1.03039
Dipole moment mu (Debye): 3.241
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1109.6201
Zero-point vibrational energy (Hartree): 0.099779
Internal energy at 0 K (Hartree): -399.418148
Internal energy at 298.15 K (Hartree): -399.411073
Enthalpy at 298.15 K (Hartree): -399.410129
Free energy at 298.15 K (Hartree): -399.449736
Heat capacity at 298.15 K (cal/mol K): 27.329
Atomization energy at 0 K (kcal/mol): -1468.960290951
Atomization energy at 298.15 K (kcal/mol): -1476.964795755
Atomization enthalpy at 298.15 K (kcal/mol): -1484.668723748
Atomization free energy at 298.15 K (kcal/mol): -1372.646444577